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Journal of Computational Chemistry|September 3, 2014
The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state propertiesSaleh Riahi, Christopher N RowleyJournal of Computational Chemistry|September 5, 2015
Elongation method for electronic structure calculations of random DNA sequencesYuuichi Orimoto, Kai Liu, Yuriko AokiJournal of Computational Chemistry|September 5, 2015
AquaBridge: A novel method for systematic search of structural water molecules within the protein active sitesArina Afanasyeva, Sergey Izmailov, Michel Grigoriev, et al.Journal of Computational Chemistry|December 24, 2015
Effective protein conformational sampling based on predicted torsion anglesYuedong Yang, Yaoqi ZhouJournal of Computational Chemistry|February 3, 2016
Sequence-based prediction of protein-peptide binding sites using support vector machineGhazaleh Taherzadeh, Yuedong Yang, Tuo Zhang, et al.Journal of Computational Chemistry|February 3, 2016
Focused grid-based resampling for protein docking and mappingArtem B Mamonov, Mohammad Moghadasi, Hanieh Mirzaei, et al.Journal of Computational Chemistry|January 17, 2016
Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systemsSimon W L Hogan, Tanja van MourikJournal of Computational Chemistry|January 26, 2016
Density functional theory of the CuA -like Cu2 S2 diamond core in Cu 2II(NGuaS)2 Cl2M Witte, U Gerstmann, A Neuba, et al.Journal of Computational Chemistry|January 26, 2016
A method for predicting protein conformational pathways by using molecular dynamics simulations guided by difference distance matricesYasushige YonezawaJournal of Computational Chemistry|January 26, 2016
Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradientsJohannes Heuser, Sebastian HöfenerPageof 594