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The Journal of Physical Chemistry Letters|July 10, 2026
Molecular Interpretation of Temperature-Induced DNA Melting Monitored through Base Dipole Moment Changes as a Surrogate of the Hypochromic ShiftYiling Nan, Prabin Baral, Yang Ge, et al.Journal of Computer-Aided Molecular Design|March 11, 2014
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modelingWenbo Yu, Sirish Kaushik Lakkaraju, E Prabhu Raman, et al.Biochemistry|December 8, 2004
Molecular-level organization of saturated and polyunsaturated fatty acids in a phosphatidylcholine bilayer containing cholesterolMichael C Pitman, Frank Suits, Alexander D Mackerell, et al.Journal of Chemical Theory and Computation|December 5, 2024
Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding AffinitiesAnmol Kumar, Himanshu Goel, Wenbo Yu, et al.Journal of Chemical Information and Modeling|May 22, 2013
Estimation of ligand efficacies of metabotropic glutamate receptors from conformational forces obtained from molecular dynamics simulationsSirish Kaushik Lakkaraju, Fengtian Xue, Alan I Faden, et al.Faraday Discussions|June 26, 2013
Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force fieldYun Luo, Wei Jiang, Haibo Yu, et al.Journal of Medicinal Chemistry|November 15, 2008
Identification of small molecular weight inhibitors of Src homology 2 domain-containing tyrosine phosphatase 2 (SHP-2) via in silico database screening combined with experimental assayWen-Mei Yu, Olgun Guvench, Alexander D Mackerell, et al.Journal of Computational Chemistry|February 4, 2016
Additive CHARMM force field for naturally occurring modified ribonucleotidesYou Xu, Kenno Vanommeslaeghe, Alexey Aleksandrov, et al.Physical Chemistry Chemical Physics : PCCP|August 2, 2019
Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore modelsEsther Heid, Stella Schmode, Payal Chatterjee, et al.Medicinal Chemistry (Shariqah (United Arab Emirates))|June 22, 2006
Mitogen activated protein (MAP) kinases: development of ATP and non-ATP dependent inhibitorsChad N Hancock, Alba T Macias, Alexander D Mackerell, et al.Pageof 49