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Journal of Chemical Information and Modeling|November 29, 2005
Lead validation and SAR development via chemical similarity searching; application to compounds targeting the pY+3 site of the SH2 domain of p56lckAlba T Macias, Md Younus Mia, Guanjun Xia, et al.Glycobiology|August 7, 2016
Estimating glycosaminoglycan-protein interaction affinity: water dominates the specific antithrombin-heparin interactionAurijit Sarkar, Wenbo Yu, Umesh R Desai, et al.The Journal of Physical Chemistry. B|February 21, 2014
Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experimentsDhilon S Patel, Robert Pendrill, Sairam S Mallajosyula, et al.The Journal of Physical Chemistry. B|January 21, 2012
Comprehensive conformational studies of five tripeptides and a deduced method for efficient determinations of peptide structuresWenbo Yu, Zhiqing Wu, Huibin Chen, et al.The Journal of Physical Chemistry. B|January 4, 2011
Molecular simulations of dodecyl-β-maltoside micelles in water: influence of the headgroup conformation and force field parametersStéphane Abel, François-Yves Dupradeau, E Prabhu Raman, et al.Journal of Chemical Theory and Computation|October 9, 2024
Refinement of the Drude Polarizable Force Field for Hexose Monosaccharides: Capturing Ring Conformational Dynamics with Enhanced AccuracyChythra J N, Olgun Guvench, Alexander D MacKerell, et al.Current Topics in Medicinal Chemistry|October 27, 2005
Design of Inhibitors for S100BJoseph Markowitz, Alexander D Mackerell, France Carrier, et al.Journal of Chemical Theory and Computation|July 22, 2017
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsHui Li, Janamejaya Chowdhary, Lei Huang, et al.Journal of Chemical Information and Modeling|January 28, 2015
Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe moleculesWenbo Yu, Sirish Kaushik Lakkaraju, E Prabhu Raman, et al.Physical Chemistry Chemical Physics : PCCP|January 6, 2023
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fieldsAlessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, et al.Pageof 49