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Publication Listing for the MeSH term Molecular Docking Simulation. Found 8 abstracts

Weitzner BD, Jeliazkov JR, Lyskov S, Marze N, Kuroda D, Frick R, Adolf-Bryfogle J, Biswas N, Dunbrack RL, Gray JJ. Modeling and docking of antibody structures with Rosetta. Nature protocols. 2017 Feb;12(2):401-16.   PMCID: PMC5739521
Deng N, Flynn WF, Xia J, Vijayan RS, Zhang B, He P, Mentes A, Gallicchio E, Levy RM. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015. Journal of computer-aided molecular design. 2016 Sep;30(9):743-51.
Mukherjee S, Pantelopulos GA, Voelz VA. Markov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking. Sci Rep. 2016 Aug 19;6:31631.   PMCID: PMC4990920
Patel D, Antwi J, Koneru PC, Serrao E, Forli S, Kessl JJ, Feng L, Deng N, Levy RM, Fuchs JR, Olson AJ, Engelman AN, Bauman JD, Kvaratskhelia M, Arnold E. A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain. The Journal of biological chemistry. 2016 Nov 04;291(45):23569-77.   PMCID: PMC5095411
Deng N, Forli S, He P, Perryman A, Wickstrom L, Vijayan RS, Tiefenbrunn T, Stout D, Gallicchio E, Olson AJ, Levy RM. Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease. J Phys Chem B. 2015 Jan 22;119(3):976-88.   PMCID: PMC4306491
Gosselin-Badaroudine P, Moreau A, Delemotte L, Cens T, Collet C, Rousset M, Charnet P, Klein ML, Chahine M. Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides. Sci Rep. 2015 Jul 23;5:12475.   PMCID: 4894402
Najjar M, Suebsuwong C, Ray S, Thapa R, Maki J, Nogusa S, Shah S, Saleh D, Gough P, Bertin J, Yuan J, Balachandran S, Cuny G, Degterev A. Structure guided design of potent and selective ponatinib-based hybrid inhibitors for RIPK1. Cell Reports. 2015 Mar 24;10(11):1850-60.   PMCID: 4494889
Paudyal S, Alfonso-Prieto M, Carnevale V, Redhu SK, Klein ML, Nicholson AW. Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB. Proteins. 2015 Mar;83(3):459-72.   PMCID: PMC4329070
The above publications are sorted by year, faculty last name, and first author. Click on any highlighted author listed to find all publications attributed to that individual. Click on the publication title to see the abstract. First authors who are faculty are highlighted like this. Last authors who are faculty are highlighted like this. Other authors who are faculty are highlighted like this.

MeSH cloud from publications including the MeSH term Molecular Docking Simulation

Molecular Docking Simulation chemistry Protein Binding metabolism Binding Sites Amino Acid Sequence Thermodynamics Molecular Sequence Data Protein Conformation Protein Domains HEK293 Cells pharmacology drug effects methods Ligands Mice X-ray crystallography integrase X-Ray Crystallography Voltage-Gated Sodium Channels drug screening Kinetics Drug Discovery Immunoglobulin Variable Region Ion Channel Gating HIV-1 integrase RNase III D3r antagonists & Substrate Specificity Pyridazines Binding free energy Escherichia coli Proteins Ribonuclease III Carrier Proteins Internet RNA processing Prospective Studies genetics Imidazoles Receptor-Interacting Protein Serine-Threonine Kinases inhibitors Preclinical Drug Evaluation Surface Properties macrodomain Hiv-1 Jurkat Cells ultrastructure Antigens Tumor Suppressor Protein p53 allosteric inhibitor drug discovery Inbred C57BL Mice Allosteric Regulation Markov Chains HIV Protease Sequence Alignment double-stranded RNA Female HIV Infections virology Drug Design post-transcriptional regulation Proto-Oncogene Proteins c-mdm2 HIV Integrase Inhibitors ROC Curve Bees Toxicity Tests Antineoplastic Agents Protein Folding Protein Kinase Inhibitors human immunodeficiency virus (HIV) Roc Insecticides Amino Acid Sequence Homology Hsp90 immunology Sodium Channel Blockers medicinal chemistry Thiophenes HSP90 Heat-Shock Proteins toxicity Complementarity Determining Regions fragment screening ADP-ribose Molecular Models Docking drug therapy HIV-1 Carboxylic Acids Catalytic Domain HIV Integrase Gc2015
Last updated on Wednesday, February 05, 2020