More is Different - Non-Scalability of Approximation in Modeling Noncovalent Interaction
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.
Constant-pH MD Simulations as a Tool to Unveil pH Effects on Biomolecules
Explore constant-pH MD simulations to uncover pH effects on biomolecules. Gain insights into advanced molecular biophysics techniques and their applications.
PROTPARDELLE: An All-Atom Protein Generative Model - Broad Institute Machine Learning in Drug Discovery Symposium 2023
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.
Chemically Probing the Mechanism of KATP Channels
Explore the mechanism of KATP channels through chemical probing, focusing on structure, gating, and the role of palmitoylation in channel opening.
Computer-Driven Discovery of GPCR Ligands with New Chemotypes and Functional Selectivity
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.
New Technologies in MolSoft ICM: Neural Networks and Beyond
Explore cutting-edge neural networks and advanced technologies in molecular modeling with MolSoft ICM, enhancing your computational chemistry capabilities.
Cheminformatics-Driven Discovery of Hits for Neglected and Emerging Diseases - 2022
Explore AI-driven drug discovery for neglected diseases with Dr. Carolina Horta, focusing on computational methods and QSAR models for identifying new drug candidates.
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.
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.
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.
Protein-Protein Docking Tutorial for Beginners Using ClusPro, PatchDock, and Hex
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.
Methods for Computational Biology and Drug Discovery
Explore fundamental computational methods in physics and chemistry, presented by their creators, with insights into their development and applications.
Exchanging Replicas with Unequal Cost, Infinitely and Permanently
Innovative replica exchange method for parallel simulations with varying computational costs, enhancing efficiency in Monte Carlo algorithms and path sampling techniques.
Stratification for Markov Chain Monte Carlo
Explore advanced Markov Chain Monte Carlo techniques, focusing on stratification methods for complex systems modeling and statistical inference in various scientific domains.
Coarse Graining and Multiscale Modeling of DNA - Part 2
Delve into advanced DNA modeling techniques, exploring coarse graining and multiscale approaches for understanding complex molecular structures and interactions at different computational levels.