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Journal of Computational Chemistry|April 12, 2002
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimatorsEmilio Gallicchio, Linda Yu Zhang, Ronald M LevyJournal of Computational Chemistry|April 12, 2002
Hydrophobic similarity between molecules: a MST-based hydrophobic similarity indexJ Muñoz, X Barril, B Hernández, et al.Journal of Computational Chemistry|May 2, 2002
Extracting hydration sites around proteins from explicit water simulationsRichard H Henchman, J Andrew McCammonJournal of Computational Chemistry|May 2, 2002
Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for BuckminsterfullereneJohannes Neugebauer, Markus Reiher, Carsten Kind, et al.Journal of Computational Chemistry|May 2, 2002
Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data setEffendi Widjaja, Marc GarlandJournal of Computational Chemistry|December 16, 2005
Using internal and collective variables in Monte Carlo simulations of nucleic acid structures: chain breakage/closure algorithm and associated JacobiansHeinz Sklenar, Daniel Wüstner, Remo RohsJournal of Computational Chemistry|February 19, 2010
Multiple ligand simultaneous docking: orchestrated dancing of ligands in binding sites of proteinHuameng Li, Chenglong LiJournal of Computational Chemistry|October 23, 2009
Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environmentRyota Jono, Yuusuke Watanabe, Kentaro Shimizu, et al.Journal of Computational Chemistry|October 23, 2009
Theoretical study on HBO+ and HOB+ cations using multiconfiguration second-order perturbation theoryWen-Zuo Li, Jian-Bo Cheng, Qing-Zhong Li, et al.Journal of Computational Chemistry|October 23, 2009
A compound QM/MM procedure: comparative performance on a pyruvate formate-lyase model systemKarmen Condic-Jurkic, Hendrik Zipse, David M SmithPageof 594