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Proceedings of the National Academy of Sciences of the United States of America|May 11, 2012
Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNAAtanu Maiti, Muhammad S Noon, Alexander D MacKerell, et al.Biophysical Journal|October 23, 2025
Drude Polarizable Force Field for Phosphorylated Polypeptides and ProteinsLaura I Gil Pineda, Candace J Miller, Alexander D MacKerell, et al.The Journal of Physical Chemistry. B|September 14, 2010
Comparing simulated and experimental translation and rotation constants: range of validity for viscosity scalingRichard M Venable, Elizabeth Hatcher, Olgun Guvench, et al.The Journal of Physical Chemistry. B|February 14, 2006
Development of an empirical force field for silica. Application to the quartz-water interfacePedro E M Lopes, Vladimir Murashov, Mouhsine Tazi, et al.Proteins|December 25, 2018
Exploring protein-protein interactions using the site-identification by ligand competitive saturation methodologyWenbo Yu, Sunhwan Jo, Sirish Kaushik Lakkaraju, et al.Molecular Membrane Biology|March 16, 2012
Hydrophobic residues in small ankyrin 1 participate in binding to obscurinChris D Willis, Taiji Oashi, Ben Busby, et al.Journal of Biomolecular Structure & Dynamics|December 5, 2024
Isolation of phytoconstituents from an extract of Murraya paniculata with cytotoxicity and antioxidant activities and in silico evaluation of their potential to bind to aldose reductase (AKR1B1)Afifa Parvin Shanta, Fatema-Tuz-Zohora, Rumana Mahtarin, et al.Physical Chemistry Chemical Physics : PCCP|June 28, 2016
Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulationsMingjun Yang, Thibault Angles d'Ortoli, Elin Säwén, et al.Journal of Chemical Theory and Computation|February 18, 2010
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between HexopyranosesOlgun Guvench, Elizabeth R Hatcher, Richard M Venable, et al.Biophysical Journal|June 8, 2007
Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-ethoxy tetrahydropyranH Lee Woodcock, Damian Moran, Richard W Pastor, et al.Pageof 49