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The Journal of Chemical Physics|January 25, 2013
Six-site polarizable model of water based on the classical Drude oscillatorWenbo Yu, Pedro E M Lopes, Benoît Roux, et al.Journal of the American Chemical Society|February 24, 2005
A lipophilic hexaporphyrin assembly supported on a stannoxane coreVadapalli Chandrasekhar, Selvarajan Nagendran, Ramachandran Azhakar, et al.Nucleic Acids Research|November 17, 2012
Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bendsRosalie P C Driessen, He Meng, Gorle Suresh, et al.Journal of Chemical Theory and Computation|April 26, 2025
High-Throughput Ligand Dissociation Kinetics Predictions Using Site Identification by Ligand Competitive SaturationWenbo Yu, Shashi Kumar, Mingtian Zhao, et al.Journal of Computational Chemistry|August 5, 2011
Glycan Reader: automated sugar identification and simulation preparation for carbohydrates and glycoproteinsSunhwan Jo, Kevin C Song, Heather Desaire, et al.Journal of Chemical Information and Modeling|December 13, 2018
Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine LearningStephanie A Brocke, Alexandra Degen, Alexander D MacKerell, et al.Plos One|January 15, 2021
Discovery of beta-lactamase CMY-10 inhibitors for combination therapy against multi-drug resistant EnterobacteriaceaeNousheen Parvaiz, Faisal Ahmad, Wenbo Yu, et al.Journal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.Journal of Computational Chemistry|October 27, 2016
Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approachesE Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, et al.The Journal of Physical Chemistry. B|February 28, 2008
Understanding the dielectric properties of liquid amides from a polarizable force fieldEdward Harder, Victor M Anisimov, Troy Whitfield, et al.Pageof 49