Below are the most recent publications written about "Molecular Dynamics Simulation" by people in Profiles.
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Cingolani G, McCauley M, Lobley A, Bryer AJ, Wesolowski J, Greco DL, Lokareddy RK, Ronzone E, Perilla JR, Paumet F. Structural basis for the homotypic fusion of chlamydial inclusions by the SNARE-like protein IncA. Nat Commun. 2019 06 21; 10(1):2747.
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Komolov KE, Du Y, Duc NM, Betz RM, Rodrigues JPGLM, Leib RD, Patra D, Skiniotis G, Adams CM, Dror RO, Chung KY, Kobilka BK, Benovic JL. Structural and Functional Analysis of a ß2-Adrenergic Receptor Complex with GRK5. Cell. 2017 Apr 20; 169(3):407-421.e16.
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Woll KA, Murlidaran S, Pinch BJ, Hénin J, Wang X, Salari R, Covarrubias M, Dailey WP, Brannigan G, Garcia BA, Eckenhoff RG. A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of ?-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes. J Biol Chem. 2016 09 23; 291(39):20473-86.
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Anishkin A, Vanegas JM, Rogers DM, Lorenzi PL, Chan WK, Purwaha P, Weinstein JN, Sukharev S, Rempe SB. Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase. J Mol Biol. 2015 Aug 28; 427(17):2867-85.
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Lakkaraju SK, Yu W, Raman EP, Hershfeld AV, Fang L, Deshpande DA, MacKerell AD. Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors. J Chem Inf Model. 2015 Mar 23; 55(3):700-8.
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Rogers DM, Kent MS, Rempe SB. Molecular basis of endosomal-membrane association for the dengue virus envelope protein. Biochim Biophys Acta. 2015 Apr; 1848(4):1041-52.
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Gajula KS, Huwe PJ, Mo CY, Crawford DJ, Stivers JT, Radhakrishnan R, Kohli RM. High-throughput mutagenesis reveals functional determinants for DNA targeting by activation-induced deaminase. Nucleic Acids Res. 2014 Sep; 42(15):9964-75.
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Chan WK, Lorenzi PL, Anishkin A, Purwaha P, Rogers DM, Sukharev S, Rempe SB, Weinstein JN. The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells. Blood. 2014 Jun 05; 123(23):3596-606.
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Slochower DR, Huwe PJ, Radhakrishnan R, Janmey PA. Quantum and all-atom molecular dynamics simulations of protonation and divalent ion binding to phosphatidylinositol 4,5-bisphosphate (PIP2). J Phys Chem B. 2013 Jul 18; 117(28):8322-9.
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Rogers DM, Rempe SB. Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'". J Phys Chem B. 2012 Jul 12; 116(27):7994-5.