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Journal of Computational Chemistry|August 15, 2015
Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociationAnirban Ghosh, Rajat K Chaudhuri, Sudip Chattopadhyay, et al.Journal of Computational Chemistry|November 22, 2013
Multidimensional umbrella sampling and replica-exchange molecular dynamics simulations for structure prediction of transmembrane helix dimersPai-Chi Li, Naoyuki Miyashita, Wonpil Im, et al.Journal of Computational Chemistry|October 26, 2013
LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software libraryIlya A Kaliman, Lyudmila V SlipchenkoJournal of Computational Chemistry|October 26, 2013
Grcarma: A fully automated task-oriented interface for the analysis of molecular dynamics trajectoriesPanagiotis I Koukos, Nicholas M GlykosJournal of Computational Chemistry|May 9, 2018
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation modelAlexey Aleksandrov, Fang-Yu Lin, Benoît Roux, et al.Journal of Computational Chemistry|May 31, 2017
Structural dissimilarity sampling with dynamically self-guiding selectionRyuhei Harada, Yasuteru ShigetaJournal of Computational Chemistry|May 31, 2017
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic dataMatteo Masetti, Francesco Musiani, Mattia Bernetti, et al.Journal of Computational Chemistry|May 31, 2017
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexesJoaquín Calbo, Juan C Sancho-García, Enrique Ortí, et al.Journal of Computational Chemistry|May 13, 2018
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic chargesA Lara, M Riquelme, E Vöhringer-MartinezJournal of Computational Chemistry|May 13, 2017
CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small moleculesSeonghoon Kim, Jumin Lee, Sunhwan Jo, et al.Pageof 598