2 papers
physics.chem-ph2019
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space
James M. Stevenson, Leif D. Jacobson, Yutong Zhao +5
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL…
physics.chem-ph2003
On the calculation of diffusion coefficients in confined fluids and interfaces with an application to the liquid-vapor interface of water
Pu Liu, Edward Harder, B. J. Berne
We propose a general methodology for calculating the self-diffusion tensor from molecular dynamics for a liquid with a liquid-gas or liquid-solid interface. The standard method use…