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Journal of Computational Chemistry|July 4, 2009
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fieldsK Vanommeslaeghe, E Hatcher, C Acharya, et al.Journal of Computational Chemistry|July 2, 2009
Ligand shape emerges in solvent dipole ordering region at ligand binding site of proteinKatsumi Murata, Naoya Nagata, Isao Nakanishi, et al.Journal of Computational Chemistry|July 2, 2009
Stability of the hydration layer of tropocollagen: A QM studyVillo K Pálfi, András PerczelJournal of Computational Chemistry|July 2, 2009
Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the beta(2)-adrenergic receptorSantiago Vilar, Joel Karpiak, Stefano CostanziJournal of Computational Chemistry|January 6, 2009
Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutionsShuang Chen, Jing MaJournal of Computational Chemistry|October 11, 2008
A theoretical study on fullerene-dizincocene hybridsGuohua Gao, Xiang Xu, Hong Seok KangJournal of Computational Chemistry|January 14, 2009
A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexesJian Lin, Kechen Wu, Mingxin ZhangJournal of Computational Chemistry|December 7, 2010
Computing ensembles of transitions from stable states: Dynamic importance samplingJuan R Perilla, Oliver Beckstein, Elizabeth J Denning, et al.Journal of Computational Chemistry|October 16, 2010
The temperature intervals with global exchange of replicas empirical accelerated sampling method: parameter sensitivity and extension to a complex molecular systemXianfeng Li, Robert A LatourJournal of Computational Chemistry|October 16, 2010
Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-NIvan I Vorontsov, Osamu MiyashitaPageof 598