@jctc_papers
pubs.acs.org Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design Abstract. Structure-based drug design frequently operates under the assumption that a single holo structure is relevant. However, a large number of crystal 
pubs.acs.org Interface Adsorption versus Bulk Micellization of Surfactants: Insights from Molecular Simulations Abstract. Surfactants play essential roles in many commonplace applications and industrial processes. Although significant progress has been made over the 
pubs.acs.org Constructing Diabatic Potential Energy Matrices with Neural Networks Based on Adiabatic Energies... Abstract. A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the global diabatic potential energy matrices (PEMs) of the 