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NPTEL

Computational Chemistry and Classical Molecular Dynamics

10 rewiews
This course introduces learners to elementary programming and numerical methods that are useful to solve problems in chemistry. These methods are useful for understanding molecular structures as well as condensed media such as liquids and solutions
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41 Lesons
20 hours
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

More is Different - Non-Scalability of Approximation in Modeling Noncovalent Interaction

2 rewiews
Exploring the limitations of common approximations in modeling non-covalent interactions at the nanoscale, revealing complex scaling behaviors and the need for advanced quantum-mechanical methods.
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17 Lesons
53 minutes
On-Demand
Free-Video
Bioinformatics With BB

Molecular Dynamics Simulation with GROMACS - Installation and Beginner Tutorial

1 rewiews
Step-by-step guide to install GROMACS and run a beginner-level molecular dynamics simulation of a protein in water, covering both Windows and Linux platforms.
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1 Lesons
24 minutes
On-Demand
Free-Video
ICTP-SAIFR

Quantifying Large-Scale Dynamics of Complex Molecular Assemblies

0 rewiews
Explore quantitative methods for analyzing large-scale dynamics in complex molecular systems, focusing on advanced techniques and their applications in molecular biophysics.
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1 Lesons
34 minutes
On-Demand
Free-Video
ICTP-SAIFR

Computational Biophysics Approaches to Mechanosensing

0 rewiews
Explore computational biophysics methods for understanding mechanosensing, focusing on cutting-edge approaches and their applications in molecular biology research.
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1 Lesons
44 minutes
On-Demand
Free-Video
ICTP-SAIFR

Introduction to Applications of Quantum Computing to Quantum Chemistry - Class 3

0 rewiews
Explore quantum computing applications in quantum chemistry, focusing on advanced concepts and practical implementations.
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1 Lesons
1 hour 16 minutes
On-Demand
Free-Video
ICTP-SAIFR

Introduction to Applications of Quantum Computing to Quantum Chemistry - Class 4

0 rewiews
Explore quantum computing applications in quantum chemistry, focusing on advanced concepts and practical implementations.
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1 Lesons
1 hour 6 minutes
On-Demand
Free-Video
ICTP-SAIFR

Constant-pH MD Simulations as a Tool to Unveil pH Effects on Biomolecules

0 rewiews
Explore constant-pH MD simulations to uncover pH effects on biomolecules. Gain insights into advanced molecular biophysics techniques and their applications.
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1 Lesons
38 minutes
On-Demand
Free-Video
ICTP-SAIFR

Exploring the Mechanical Properties of Polymerosomes through Molecular Dynamics Simulations

0 rewiews
Explore mechanical properties of polymerosomes using molecular dynamics simulations, gaining insights into their behavior and potential applications.
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1 Lesons
30 minutes
On-Demand
Free-Video
ICTP-SAIFR

Computational Investigation of Ultrafast Protein-Water Interactions

0 rewiews
Explore computational methods for studying ultrafast interactions between proteins and water molecules, uncovering insights into molecular biophysics.
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1 Lesons
13 minutes
On-Demand
Free-Video
Broad Institute

AI-Driven Drug Design: Optimizing Pharmacokinetics and ADME

0 rewiews
Explore AI-driven drug design techniques for optimizing pharmacokinetics and ADME with Novartis Principal Scientist Raquel Rodríguez Pérez at the Broad Institute symposium.
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1 Lesons
25 minutes
On-Demand
Free-Video
Broad Institute

Automating Design of Molecules via Retrieval Augmented Generative Language Models - Broad Institute Machine Learning in Drug Discovery Symposium 2023

0 rewiews
Explore automated molecule design using retrieval-augmented generative language models in drug discovery, presented by Andrew White from the University of Rochester.
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1 Lesons
21 minutes
On-Demand
Free-Video
Broad Institute

AI in Drug Discovery: What Do We Need for Being Successful?

0 rewiews
Explore AI's role in drug discovery with Sanofi-Aventis scientist Christoph Grebner, discussing key success factors and industry insights.
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1 Lesons
39 minutes
On-Demand
Free-Video
Broad Institute

PROTPARDELLE: An All-Atom Protein Generative Model - Broad Institute Machine Learning in Drug Discovery Symposium 2023

0 rewiews
Explore PROTPARDELLE, an all-atom protein generative model, presented by Stanford's Possu Huang at the Broad Institute's Machine Learning in Drug Discovery Symposium.
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1 Lesons
22 minutes
On-Demand
Free-Video
ICTP-SAIFR

Introduction to Applications of Quantum Computing to Quantum Chemistry - Class 2

0 rewiews
Explore quantum computing applications in quantum chemistry, focusing on advanced concepts and practical implementations.
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1 Lesons
1 hour 17 minutes
On-Demand
Free-Video
School of Chemoinformatics in Latin America

Methods and Models for Chemical Toxicity Prediction - 2022

0 rewiews
Explore computational methods for predicting chemical toxicity, integrating structural alerts and QSAR models for comprehensive safety assessment of new compounds.
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12 Lesons
36 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Computational Approaches and Methodologies in Proximity Induced Pharmacology

0 rewiews
Explore computational approaches in proximity-induced pharmacology, focusing on PROTACS, structural analysis, and strategies for optimizing PROTAC screening and predicting activity.
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9 Lesons
22 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Chemically Probing the Mechanism of KATP Channels

0 rewiews
Explore the mechanism of KATP channels through chemical probing, focusing on structure, gating, and the role of palmitoylation in channel opening.
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9 Lesons
28 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Computer-Driven Discovery of GPCR Ligands with New Chemotypes and Functional Selectivity

0 rewiews
Explore computer-driven discovery of GPCR ligands, focusing on new chemotypes and functional selectivity. Learn structure-based techniques for rational ligand design and virtual screening.
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20 Lesons
32 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

New Technologies in MolSoft ICM: Neural Networks and Beyond

0 rewiews
Explore cutting-edge neural networks and advanced technologies in molecular modeling with MolSoft ICM, enhancing your computational chemistry capabilities.
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1 Lesons
30 minutes
On-Demand
Free-Video
School of Chemoinformatics in Latin America

Cheminformatics-Driven Discovery of Hits for Neglected and Emerging Diseases - 2022

0 rewiews
Explore AI-driven drug discovery for neglected diseases with Dr. Carolina Horta, focusing on computational methods and QSAR models for identifying new drug candidates.
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1 Lesons
39 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

ICM 3D Ligand Editor - Ligand Docking, Editing and Optimization

0 rewiews
Explore ICM 3D Ligand Editor for advanced ligand docking, editing, and optimization techniques in molecular modeling and drug discovery.
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1 Lesons
1 hour
On-Demand
Free-Video
MolSoft Molecules in Silico

How Molsoft Scarab Helped Fight COVID-19 in the UK

0 rewiews
Explore how Molsoft Scarab contributed to COVID-19 research in the UK, presented by Oxford's Dr. Brian Marsden at MolSoft's User Group Meeting.
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1 Lesons
30 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Mining in the Ultra-Large Library SAVI with Molsoft Tools

0 rewiews
Explore mining techniques in the ultra-large SAVI library using MolSoft tools, enhancing drug discovery and molecular analysis capabilities.
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1 Lesons
28 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Highlights of Recent ICM Developments: GPU Acceleration, Applications, and More

0 rewiews
Explore recent ICM developments, including GPU acceleration and applications. Discover advancements in molecular modeling, docking, and AI tools for computational chemistry.
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11 Lesons
25 minutes
On-Demand
Free-Video
Broad Institute

Active Learning for Absolute Binding Free Energy Calculations in Drug Discovery

0 rewiews
Explore innovative active learning techniques for absolute binding free energy calculations, enhancing drug discovery processes and efficiency.
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1 Lesons
23 minutes
On-Demand
Free-Video
Broad Institute

Physics Informed Representation Learning for Therapeutics

0 rewiews
Dive into physics-informed representation learning for therapeutics with MIT Assistant Professor Rafael Gomez-Bombarelli, exploring innovative approaches in drug discovery and development.
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1 Lesons
21 minutes
On-Demand
Free-Video
Broad Institute

Applying Machine Learning on Drug Discovery Projects

0 rewiews
Dive into practical applications of machine learning in drug discovery projects with insights from Relay Therapeutics' Chief Data Officer, Pat Walters.
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1 Lesons
43 minutes
On-Demand
Free-Video
Broad Institute

What's Holding Back AI in Drug Discovery?

0 rewiews
Explore the challenges impeding AI's progress in drug discovery with insights from DeepCure's CEO Kfir Schreiber, shedding light on potential solutions and future directions.
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1 Lesons
18 minutes
On-Demand
Free-Video
MolSoft Molecules in Silico

Ligand Docking in ICM: Small Molecules, Fragments, Covalent and Template-Based Methods

0 rewiews
Master ligand docking techniques in ICM-Pro, from pocket identification to covalent docking, enhancing your molecular modeling skills for drug discovery and design.
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6 Lesons
1 hour 2 minutes
On-Demand
Free-Video
The Julia Programming Language

A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

0 rewiews
Explore density-functional theory and numerical techniques for solving it using Julia. Learn about discretization, solution algorithms, and practical implementation with hands-on coding exercises.
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9 Lesons
3 hours 1 minute
On-Demand
Free-Video
QCHEM LAB at KNU

Calculating the Adsorption Energy of a Charged Adsorbent in a Periodic Metallic System: BH4 Hydrolysis on AG(111) and AU(111) Surfaces

0 rewiews
Learn to calculate adsorption energy for charged adsorbents on periodic metallic systems, focusing on BH4 hydrolysis on AG(111) and AU(111) surfaces.
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1 Lesons
26 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

DFT on Expensive GPU-based Supercomputer

0 rewiews
Explore advanced density functional theory computations using high-performance GPU supercomputers for cutting-edge quantum chemistry research.
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1 Lesons
25 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Recently Added Features in DCDFTBMD Program

0 rewiews
Explore recent additions to DCDFTBMD program, enhancing molecular dynamics simulations and computational chemistry capabilities.
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1 Lesons
22 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Interpreting Quantum Chemistry Log Files - Part 4

0 rewiews
Uncover the secrets of quantum chemistry log files with Prof. Choi's expert interpretation, gaining valuable insights into complex calculations and advancing your understanding of molecular phenomena.
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1 Lesons
11 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Detailed Introduction to Input Options in Quantum Chemistry

0 rewiews
Explore input options in quantum chemistry with Prof. Choi. Gain insights into fundamental concepts and advanced techniques for both beginners and experienced practitioners.
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1 Lesons
12 minutes
On-Demand
Free-Video
ICTP-SAIFR

Molecular Dynamics Simulation of Supercooled ZnSe - Structural Relaxation and Crystal Nucleation

0 rewiews
Explore molecular dynamics simulation of supercooled ZnSe, focusing on structural relaxation and crystal nucleation processes in condensed matter theory.
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1 Lesons
20 minutes
On-Demand
Free-Video
ICTP-SAIFR

Estudos de Primeiros Princípios de Ligas BiV_{1-x}O_{4}Mo_{x} para Clivagem Fotocatalítica da Água

0 rewiews
Explore estudos de primeiros princípios de ligas BiV_{1-x}O_{4}Mo_{x} para clivagem fotocatalítica da água, apresentados por Cedric Rocha Leão na conferência de Teoria da Matéria Condensada do ICTP-SAIFR.
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1 Lesons
29 minutes
On-Demand
Free-Video
ICTP-SAIFR

Theoretical Study of Solvent Effects on the Electronic Properties of Mononuclear Ru/Aqua Catalysts for Water Splitting

0 rewiews
Explore theoretical approaches to solvent effects on electronic properties of Ru/Aqua catalysts for water splitting in this condensed matter physics talk.
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1 Lesons
30 minutes
On-Demand
Free-Video
ICTP-SAIFR

Optical Properties of Organized Packing of Thenyl-Furan Oligomers TFFT - An Initial View

0 rewiews
Explore optical properties of organized thenyl-furan oligomer packing, focusing on TFFT structures and their initial analysis in condensed matter theory.
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1 Lesons
38 minutes
On-Demand
Free-Video
ATOMS UFRJ

Key Aspects When Modelling Amphiphiles with MARTINI

0 rewiews
Explore key aspects of modeling amphiphiles using MARTINI, covering AA-to-CG validation, phase behavior, and transferability in molecular dynamics simulations.
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14 Lesons
43 minutes
On-Demand
Free-Video
ATOMS UFRJ

Ion-Pairing in Ionic Liquid-Based Electrolytes

0 rewiews
Explore ion-pairing mechanisms in ionic liquid-based electrolytes, focusing on their applications and implications for energy storage and electrochemical systems.
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1 Lesons
41 minutes
On-Demand
Free-Video
Cambridge Materials

Water Transport in Boron Nitride Nanotube Membranes

0 rewiews
Explore water transport in boron nitride nanotube membranes, comparing with carbon nanotubes. Analyze flow resistance factors and simulation challenges to understand contradictions in literature.
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16 Lesons
21 minutes
On-Demand
Free-Video
Alan Turing Institute

Breaking the Curse of Dimension in Quantum Mechanical Computations Through Analysis and Probability

0 rewiews
Explore quantum mechanical computations, focusing on breaking dimensional constraints through analysis and probability. Learn about density functional theory and recent approaches to tackle existing issues.
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10 Lesons
26 minutes
On-Demand
Free-Video
Association for Computing Machinery (ACM)

Data Science for Assembly Engineering - Sharon C Glotzer

0 rewiews
Explore data science applications in assembly engineering, covering self-assembly, crystallization, and machine learning techniques for structural analysis and visualization.
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31 Lesons
56 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

Geometric and Topological Data Analysis of Enzyme Kinetics

0 rewiews
Explore geometric and topological data analysis techniques applied to enzyme kinetics, focusing on ERK molecular dynamics and its implications for cancer and developmental defects.
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10 Lesons
24 minutes
On-Demand
Free-Video
Bioinformatics With BB

Molecular Docking with AutoDock VINA - Script-Based Method for Multiple Ligands

0 rewiews
Learn script-based molecular docking with AutoDock Vina for virtual screening of multiple ligands. Explore conformational space, calculate binding energies, and identify potential lead compounds efficiently.
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6 Lesons
28 minutes
On-Demand
Free-Video
Bioinformatics With BB

Protein-Protein Docking Tutorial for Beginners Using ClusPro, PatchDock, and Hex

0 rewiews
Learn to perform protein-protein docking using validated tools like ClusPro, PatchDock, and Hex. Gain hands-on experience with step-by-step demonstrations and access to relevant literature.
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11 Lesons
26 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

Non-Diffusive Vortexes at Transition State of Activated Process by Persistent Homology

0 rewiews
Exploring non-diffusive dynamics in molecular transitions using persistent homology, revealing reactive vortexes and rotational fluxes at transition states of alanine-dipeptide isomerization.
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1 Lesons
33 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

Quasiperiodicity and Persistent Kunneth Theorems

0 rewiews
Explore quasiperiodicity in signals, persistent homology, and Kunneth theorems. Learn applications in time series analysis and computational chemistry through topological data analysis.
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1 Lesons
1 hour 8 minutes
On-Demand
Free-Video
Materials Cloud

Methods for Computational Biology and Drug Discovery

0 rewiews
Explore fundamental computational methods in physics and chemistry, presented by their creators, with insights into their development and applications.
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1 Lesons
2 hours 29 minutes
On-Demand
Free-Video
Center for Physical Genomics and Engineering

Modeling of Nucleosome Clustering in Euchromatin Resulting from Reader Protein Interactions

0 rewiews
Explore nucleosome clustering in euchromatin through modeling interactions between reader proteins. Gain insights into chromosomal organization and dynamics from the Spakowitz lab's research.
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1 Lesons
25 minutes
On-Demand
Free-Video
International Centre for Theoretical Sciences

Coarse-grained Simulations of Nucleosomes

0 rewiews
Explore coarse-grained simulations of nucleosomes to understand chromatin organization and gene regulation through interdisciplinary computational modeling techniques.
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1 Lesons
17 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

Vector Bundles for Data Alignment and Dimensionality Reduction

0 rewiews
Explore vector bundles in data science, focusing on synchronization problems and topology-preserving dimensionality reduction. Applications in computational chemistry and dynamical systems are presented.
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8 Lesons
54 minutes
On-Demand
Free-Video
Simons Institute

Sampling Using Diffusion Processes, From Langevin to Schrödinger

0 rewiews
Explore diffusion processes in sampling, from Langevin dynamics to Schrödinger bridges, with insights on geometric methods in optimization and their applications.
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1 Lesons
1 hour 14 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

Exchanging Replicas with Unequal Cost, Infinitely and Permanently

0 rewiews
Innovative replica exchange method for parallel simulations with varying computational costs, enhancing efficiency in Monte Carlo algorithms and path sampling techniques.
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1 Lesons
36 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

The Intrinsic Volumes of a Space Filling Diagram and Their Derivatives

0 rewiews
Explore intrinsic volumes in molecular dynamics, focusing on space-filling diagrams and their derivatives. Learn formulas for weighted volumes and curvatures in Alpha shape representations.
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1 Lesons
50 minutes
On-Demand
Free-Video
Hausdorff Center for Mathematics

Stochastic Analysis and Geometric Functional Inequalities

0 rewiews
Explore methods for proving functional inequalities in hypoelliptic diffusions, including geometric and probabilistic approaches, with applications to Langevin dynamics ergodicity.
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1 Lesons
56 minutes
On-Demand
Free-Video
Hausdorff Center for Mathematics

Entropy Techniques for Nonlinear Partial Differential Equations - A Few Examples

0 rewiews
Explore entropy techniques for nonlinear PDEs, focusing on Fokker-Planck equations. Learn applications in polymeric fluids, molecular dynamics, and high-dimensional algorithms.
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1 Lesons
1 hour 5 minutes
On-Demand
Free-Video
Society for Industrial and Applied Mathematics

Speeding up Langevin Dynamics by Mixing

0 rewiews
Explore a method to accelerate Langevin dynamics using mixing drift, improving convergence to stationary distribution in polynomial time for systems with multiple local minima.
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1 Lesons
1 hour 1 minute
On-Demand
Free-Video
Alan Turing Institute

Stratification for Markov Chain Monte Carlo

0 rewiews
Explore advanced Markov Chain Monte Carlo techniques, focusing on stratification methods for complex systems modeling and statistical inference in various scientific domains.
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1 Lesons
39 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Constrained Stochastic Processes: From Brownian Motion to Run-and-Tumble Particles

0 rewiews
Explore constrained stochastic processes, including Brownian motion, Lévy flights, and run-and-tumble particles. Learn effective dynamics for generating constrained trajectories in various scenarios.
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1 Lesons
32 minutes
On-Demand
Free-Video
Institute for Mathematical Sciences

Optimal Transport and High-Dimensional Probability - Langevin Dynamics via Calculus

0 rewiews
Explore optimal transport, high-dimensional probability, and Langevin dynamics through advanced calculus techniques in this mathematical deep dive.
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1 Lesons
54 minutes
On-Demand
Free-Video
Institut Henri Poincaré

A Fluid-Based Model for Single-Cell Migration

0 rewiews
Explore a deterministic model of single-cell migration using fluid dynamics and molecular interactions. Analyze static and motile behaviors through mathematical and numerical approaches.
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1 Lesons
32 minutes
On-Demand
Free-Video
Centre for Quantum Technologies

Demystifying Density Functional Theory: From Fundamentals to Applications

0 rewiews
Uncover the fundamental principles and applications of Density Functional Theory (DFT), exploring its role in physics, chemistry, and biology while understanding its operational framework and research potential.
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1 Lesons
41 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Coarse Graining and Multiscale Modeling of DNA - Part 2

0 rewiews
Delve into advanced DNA modeling techniques, exploring coarse graining and multiscale approaches for understanding complex molecular structures and interactions at different computational levels.
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1 Lesons
51 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Coarse Graining and Multiscale Modeling of DNA - Part 1

0 rewiews
Explore advanced computational techniques for DNA modeling, focusing on coarse-graining methods and multiscale approaches to understand DNA structure and dynamics at different resolutions.
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1 Lesons
46 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Molecular Dynamics Analysis of Particle Number Fluctuations in First-Order Phase Transitions

0 rewiews
Explore molecular dynamics analysis of particle fluctuations during first-order phase transitions through advanced theoretical physics research presented at the XIV Young Scientists Conference.
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1 Lesons
19 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Revealing Inaccuracies of the GFN1-xTB Semi-Empirical Method with Machine-Learning Toolset

0 rewiews
Explore machine learning applications in identifying limitations of GFN1-xTB semi-empirical calculations for computational chemistry and molecular modeling.
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1 Lesons
14 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Specific Effects of Alkali Metal Ions on the Vibrational Dynamics of DNA Ion-Hydration

0 rewiews
Explore the intricate relationship between alkali metal ions and DNA hydration dynamics through advanced computational physics and vibrational analysis techniques.
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1 Lesons
1 hour 4 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Modelling NMR Properties of Complex Molecular Materials by Means of an Integrated MD-QM/MM Approach

0 rewiews
Dive into advanced molecular dynamics and quantum mechanics approaches for modeling NMR properties of complex materials, with focus on integrated MD-QM/MM methodology.
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1 Lesons
1 hour 8 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Using ChatGPT in Molecular Dynamics Simulations - Applications to Nucleic Acids

0 rewiews
Discover how to leverage ChatGPT for molecular dynamics simulations, focusing on nucleic acids analysis and computational physics applications in DNA research.
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1 Lesons
1 hour 1 minute
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Computer Simulations of DNA-Ligand Intercalation Complexes - Special Features

0 rewiews
Dive into advanced computational methods for studying DNA-ligand intercalation complexes, exploring simulation techniques and key molecular interactions in biophysical research.
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1 Lesons
1 hour
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Hybrid Quantum-Mechanics/Molecular Mechanics Simulation Methods and Their Applications to Studying Charge Transfer Processes in Redox Proteins

0 rewiews
Dive into advanced QM/MM simulation methods and their practical applications for analyzing charge transfer processes in redox proteins through computational physics approaches.
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1 Lesons
1 hour 17 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Phase Behavior of Ionic Liquids in Disordered Porous Media

0 rewiews
Explore the complex dynamics of ionic liquids within disordered porous media, examining their phase behavior and fundamental physical properties through theoretical physics analysis.
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1 Lesons
52 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Force Fields and Molecular Dynamics Simulations - Applications to Nucleic Acids

0 rewiews
Dive into molecular dynamics simulations and force fields, exploring their practical applications in nucleic acid research through advanced computational physics methods and theoretical frameworks.
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1 Lesons
1 hour 11 minutes
On-Demand
Free-Video
Bogolyubov Institute for Theoretical Physics

Molecular Dynamics: From the Problem of Hard Spheres to the DNA Macromolecule

0 rewiews
Explore molecular dynamics principles and applications, from basic hard sphere models to complex DNA macromolecular structures in this comprehensive physics workshop lecture.
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1 Lesons
58 minutes
On-Demand
Free-Video
The Royal Institution

How Materials Science Can Help Create a Greener Future - with Saiful Islam

0 rewiews
Explore how materials science advances can drive green technology innovation, from better batteries to efficient solar power, through atomic-scale modeling and structural chemistry insights.
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37 Lesons
1 hour 2 minutes
On-Demand
Free-Video
Applied Algebraic Topology Network

A Hierarchical Approach to Crystal Structure Prediction

0 rewiews
Explore a hierarchical approach to crystal structure prediction for organic molecules, focusing on methodology requirements, algorithms, and applications in pharmaceutical and agrochemical industries.
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1 Lesons
33 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Nonlinear Reduced Basis Methods and Transport in Electronic Structure Calculation

0 rewiews
Explore nonlinear reduced basis methods and optimal transport for efficient electronic structure calculations, focusing on a 1D toy model with potential extensions to larger systems.
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1 Lesons
53 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Uncertainty-Aware Machine Learning Models of Many-Body Atomic Interactions

0 rewiews
Explore symmetry-aware machine learning models for atomic interactions, focusing on E(3)-equivariant neural potentials and Bayesian force fields for improved accuracy in materials modeling.
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23 Lesons
58 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

0 rewiews
Explore the convergence of quantum mechanics and machine learning in molecular simulations, addressing challenges and future developments for complex (bio)molecular systems.
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1 Lesons
1 hour 2 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Extending the Reach of Quantum Monte Carlo Methods via Machine Learning

0 rewiews
Explore how machine learning enhances quantum Monte Carlo methods for electronic structure modeling, improving force calculations and scaling to larger systems in molecular simulations.
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15 Lesons
35 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Quantum Time Correlation Functions in an Open-Chain Path Integral Distribution

0 rewiews
Explore quantum time correlation functions using open-chain path integrals, offering a new perspective on semiclassical approximations in computational chemistry with potential applications in rate theory and spectroscopy.
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17 Lesons
53 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

The Hartree-Fock Approximation and Its Generalizations - IPAM at UCLA

0 rewiews
Explore Hartree-Fock approximation in quantum mechanics, covering accuracy, variational principles, generalizations, and symmetries. Gain insights into advanced theoretical concepts and applications.
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10 Lesons
52 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Localized-Wave-Function Methods in Quantum Chemistry and Their Extension to Quantum Computers

0 rewiews
Explore localized wave-function methods in quantum chemistry, their applications to large systems, and potential extensions to quantum computing algorithms for improved efficiency and accuracy.
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12 Lesons
43 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Post-DFT Green's Function Embedding - IPAM at UCLA

0 rewiews
Explore post-DFT Green's function embedding for correlated solids, focusing on self-energy embedding theory (SEET) and its applications in molecular systems and periodic solids.
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19 Lesons
52 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

High Accuracy Wavefunctions Using Deep-Learning-Based Variational Monte Carlo

0 rewiews
Explore deep learning-based variational Monte Carlo for high-accuracy wavefunctions in computational chemistry, featuring novel architecture and improved methods for ground state energy calculations.
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16 Lesons
41 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Conditional Probability Density Functional Theory - IPAM at UCLA

0 rewiews
Explore conditional probability density functional theory for electronic structure calculations, addressing challenges in DFT and offering insights into ground-state correlations and warm dense matter simulations.
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31 Lesons
51 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Molecular Electron Densities via Machine Learning - IPAM at UCLA

0 rewiews
Explore machine learning techniques for predicting molecular electron densities and energies, with applications in quantum mechanics and molecular dynamics simulations.
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18 Lesons
38 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Generating Reference Data and Controlling Accuracy in DFT and Hybrid DFT Simulations

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Explore advanced techniques in DFT simulations, including all-electron approaches, pseudopotential validation, and hybrid DFT acceleration methods for improved accuracy and efficiency in quantum mechanics calculations.
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21 Lesons
58 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Finite-Size Error and Its Correction in Energy Calculations for Periodic Systems

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Explore finite-size errors in periodic systems, focusing on Hartree-Fock and MP2 theories. Learn about convergence rates, Madelung-constant correction, and the staggered mesh method for improved calculations.
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13 Lesons
49 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Large Scale Hybrid DFT Functionals - Fast Algorithms and Finite-Size Effects - IPAM at UCLA

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Explore accelerating DFT calculations with hybrid functionals and finite-size effects in Hartree-Fock calculations for periodic systems in this advanced mathematics lecture.
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23 Lesons
51 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Low Rank Approximation in Electron Excitation Calculations - IPAM at UCLA

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Explore low rank approximation techniques for efficient electron excitation calculations, focusing on the Interpolative Separable Density Fitting method and its applications in quantum mechanics.
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17 Lesons
42 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Localization Methods - Perspectives on Initialization and Optimization - IPAM at UCLA

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Explore Wannier localization in quantum mechanics, its mathematical formulation, challenges, and new approaches for efficient orbital localization in condensed matter systems.
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16 Lesons
53 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Systematically Improvable Models from Alchemical Perturbations - IPAM UCLA

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Explore systematic improvements in quantum models using alchemical perturbations, connecting chemical spaces and simplifying material design through novel approaches and fundamental constraints.
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11 Lesons
51 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Quantum Embedding Methods for Correlated Excited States of Point Defects

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Explore quantum embedding methods for correlated excited states of point defects, focusing on case studies and challenges in computational approaches for defect systems in quantum technologies.
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22 Lesons
52 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

The Ground State of the Dirac-Fock Energy for Molecules and Crystals - IPAM at UCLA

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Explore ground state definition for Dirac-Fock energy in molecules and crystals, including existence results and computational algorithms. Insights for theoretical and numerical investigations.
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15 Lesons
48 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

The State of Neural Network Interatomic Potentials - IPAM at UCLA

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Explore neural network interatomic potentials in atomistic simulations, their advantages over traditional methods, and challenges in widespread adoption across research domains.
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1 Lesons
41 minutes
On-Demand
Free-Video
Bioinformatics With BB

Molecular Dynamics Simulations with Gromacs - Beginner Tutorial Session 2

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Learn MD simulation steps, RMSD/RMSF graph generation in Windows using Gromacs. Covers system preparation, energy minimization, equilibration, and analysis for molecular dynamics simulations.
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12 Lesons
24 minutes
On-Demand
Free-Video