610 подписчиков
151 видео
Hugo Gutierrez de Teran, University of Uppsala, Free Energy Workshop 2020
Absolute alchemical binding free energy calculation for the SARS-CoV-2 main viral protease (Mpro)
David Hahn - Impacting drug discovery with open source free energy calculation tools
Chris Oostenbrink Free energies and enhanced sampling from accelerated enveloping distribution sam
Lingle Wang - Workshop on Free Energy, Kinetics, & MSM in Drug Design 2018
Stefan Boresch Reducing free energy simulations to the bare essentials the “transformato” package
Wenbo Yu Study ligand dissociation kinetics using the SILCS method
Max Welling Free Energy Is All You Need Keynote
Antonia Mey From Active Learning to Zinc adventures with alchemical free energy calculations
Fernanda Duarte Transfer Learning for Heterocycle Synthesis Prediction
Hannah Baumann Open Free Energy Open Source Alchemy
Benjamin Ries Open Free Energy Tools for planning FE Calculations & Applications in Pharma
Tom Potter Improving the efficiency of FEP calculations using truncated protein models
Xin (Cindy) Yan - Promises and Limitations: Free Energy Methods in Drug Discovery Projects
Julien Michel - Engineering FEP science in the open
Christopher Bayly Bang for your Buck: Trading Off Utility with and Time and Money for Non Equilibr
Lily Wang OpenFF updates on recent progress and implications for free energy simulations
Andrea Rizzi Towards QM:MM binding free energy estimates with learned configurational mappings
Ken Takaba Machine learned molecular mechanics force fields from large scale quantum chemical data
Michael Schnieders - An Alchemical Pipeline for Polymorph Discovery and Optimization
Darrin York - Enhancing Precision and Accuracy in Alchemical Free Energy Simulations
Lucien Koenekoop QresFEP v2 0 hybrid topology in silico mutagenesis
