Search

Categories

Biological and Medicinal Chemistry

(3)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Keywords

Free Energy

Authors

3 results in Keywords: Free Energy

Biological and Medicinal Chemistry

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Version 1 posted 19 April 2022

362

Downloads

Biological and Medicinal Chemistry

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Alexander MacKerell, Poonam Pandey

Version 1 posted 05 April 2023

313

Downloads

Biological and Medicinal Chemistry

Biomimetic Photo-Switches Softening Model Lipid Membranes

Jeremy Pecourneau, Raul Losantos, Anastasiia Delova, Yann Bernhard, Stephane Parant, Maxime Mourer, Andreea Pasc, Antonio Monari

Version 1 posted 05 September 2022

177

Downloads