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Journal of Computational Chemistry|September 30, 2003
Determination of atomic valence indices from population analyses at correlated levelR Bochicchio, L Lain, A TorreJournal of Computational Chemistry|September 30, 2003
Adaptive integration of molecular dynamicsIllia Horenko, Martin WeiserJournal of Computational Chemistry|September 30, 2003
Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environmentR Gautier, P TufféryJournal of Computational Chemistry|September 14, 2004
Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and waterZhi-Xiang Wang, Yong DuanJournal of Computational Chemistry|September 14, 2004
The parameterization and validation of generalized born models using the pairwise descreening approximationJulien Michel, Richard D Taylor, Jonathan W EssexJournal of Computational Chemistry|September 14, 2004
Quantum-connectivity descriptors in modeling solubility of environmentally important organic compoundsErnesto Estrada, Eduardo J Delgado, Joel B Alderete, et al.Journal of Computational Chemistry|September 18, 2004
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculationsBernd Kuhn, Peter A Kollman, Martin StahlJournal of Computational Chemistry|September 21, 2004
Biased fragment distribution in MC simulation of protein foldingEric Martineau, Pierre-Jean L'Heureux, John R GunnJournal of Computational Chemistry|May 13, 2004
ATP-dependent active transport simulations based on a phosphatase-channel-kinase membrane structureK Fiaty, C Charcosset, B Perrin, et al.Journal of Computational Chemistry|October 20, 2022
Advancing molecular graphs with descriptors for the prediction of chemical reaction yieldsDzvenymyra Yarish, Sofiya Garkot, Oleksandr O Grygorenko, et al.Pageof 598