ICM 3D Ligand Editor - Ligand Docking, Editing and Optimization
Explore ICM 3D Ligand Editor for advanced ligand docking, editing, and optimization techniques in molecular modeling and drug discovery.
How Molsoft Scarab Helped Fight COVID-19 in the UK
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.
Mining in the Ultra-Large Library SAVI with Molsoft Tools
Explore mining techniques in the ultra-large SAVI library using MolSoft tools, enhancing drug discovery and molecular analysis capabilities.
Highlights of Recent ICM Developments: GPU Acceleration, Applications, and More
Explore recent ICM developments, including GPU acceleration and applications. Discover advancements in molecular modeling, docking, and AI tools for computational chemistry.
Active Learning for Absolute Binding Free Energy Calculations in Drug Discovery
Explore innovative active learning techniques for absolute binding free energy calculations, enhancing drug discovery processes and efficiency.
Physics Informed Representation Learning for Therapeutics
Dive into physics-informed representation learning for therapeutics with MIT Assistant Professor Rafael Gomez-Bombarelli, exploring innovative approaches in drug discovery and development.
Applying Machine Learning on Drug Discovery Projects
Dive into practical applications of machine learning in drug discovery projects with insights from Relay Therapeutics' Chief Data Officer, Pat Walters.
What's Holding Back AI in Drug Discovery?
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.
Ligand Docking in ICM: Small Molecules, Fragments, Covalent and Template-Based Methods
Master ligand docking techniques in ICM-Pro, from pocket identification to covalent docking, enhancing your molecular modeling skills for drug discovery and design.
A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop
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.
Calculating the Adsorption Energy of a Charged Adsorbent in a Periodic Metallic System: BH4 Hydrolysis on AG(111) and AU(111) Surfaces
Learn to calculate adsorption energy for charged adsorbents on periodic metallic systems, focusing on BH4 hydrolysis on AG(111) and AU(111) surfaces.
DFT on Expensive GPU-based Supercomputer
Explore advanced density functional theory computations using high-performance GPU supercomputers for cutting-edge quantum chemistry research.
Recently Added Features in DCDFTBMD Program
Explore recent additions to DCDFTBMD program, enhancing molecular dynamics simulations and computational chemistry capabilities.
Interpreting Quantum Chemistry Log Files - Part 4
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.
Detailed Introduction to Input Options in Quantum Chemistry
Explore input options in quantum chemistry with Prof. Choi. Gain insights into fundamental concepts and advanced techniques for both beginners and experienced practitioners.
Molecular Dynamics Simulation of Supercooled ZnSe - Structural Relaxation and Crystal Nucleation
Explore molecular dynamics simulation of supercooled ZnSe, focusing on structural relaxation and crystal nucleation processes in condensed matter theory.
Estudos de Primeiros Princípios de Ligas BiV_{1-x}O_{4}Mo_{x} para Clivagem Fotocatalítica da Água
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.
Theoretical Study of Solvent Effects on the Electronic Properties of Mononuclear Ru/Aqua Catalysts for Water Splitting
Explore theoretical approaches to solvent effects on electronic properties of Ru/Aqua catalysts for water splitting in this condensed matter physics talk.
Optical Properties of Organized Packing of Thenyl-Furan Oligomers TFFT - An Initial View
Explore optical properties of organized thenyl-furan oligomer packing, focusing on TFFT structures and their initial analysis in condensed matter theory.
Key Aspects When Modelling Amphiphiles with MARTINI
Explore key aspects of modeling amphiphiles using MARTINI, covering AA-to-CG validation, phase behavior, and transferability in molecular dynamics simulations.
Ion-Pairing in Ionic Liquid-Based Electrolytes
Explore ion-pairing mechanisms in ionic liquid-based electrolytes, focusing on their applications and implications for energy storage and electrochemical systems.