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Journal of Computational Chemistry|February 18, 2017
Accurate, robust, and reliable calculations of Poisson-Boltzmann binding energiesDuc D Nguyen, Bao Wang, Guo-Wei WeiJournal of Computational Chemistry|February 18, 2017
Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC BilayerGuido F von Rudorff, Tobias Watermann, Xiang-Yang Guo, et al.Journal of Computational Chemistry|February 18, 2017
ForConX: A forcefield conversion tool based on XMLVolker Lesch, Diddo Diddens, Carlos E S Bernardes, et al.Journal of Computational Chemistry|January 5, 2017
SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equationYang Xie, Jinyong Ying, Dexuan XieJournal of Computational Chemistry|October 7, 2016
Multiple program/multiple data molecular dynamics method with multiple time step integrator for large biological systemsJaewoon Jung, Yuji SugitaJournal of Computational Chemistry|May 13, 2014
Cyclobutadiene automerization and rotation of ethylene: energetics of the barriers by using spin-polarized wave functionsEmilio San-Fabián, Federico MoscardóJournal of Computational Chemistry|May 7, 2014
Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: the MEMPOT algorithm implemented in DelPhiRoberta P Dias, Lin Lin, Thereza A Soares, et al.Journal of Computational Chemistry|May 7, 2014
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transferDaniel Roston, Amnon Kohen, Dvir Doron, 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.Journal of Computational Chemistry|October 1, 2016
The role of dispersive forces determining the energetics of adsorption in Ti zeolitesMatteo Signorile, Alessandro Damin, Francesca Bonino, et al.Pageof 598