Jerry Parks Group Leader, Molecular Biophysics Contact PARKSJM@ORNL.GOV All Publications Editorial: Advances in computational molecular biophysics Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface Hotspot Coevolution Is a Key Identifier of Near-Native Protein Complexes... Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2 Antitumor T-cell Immunity Contributes to Pancreatic Cancer Immune Resistance Bacterial Efflux Pumps and Their Inhibitors Machine Learning‐based Prediction of Enzyme Substrate Scope: Application to Bacterial Nitrilases... Multidrug Efflux Pumps and the Two-Faced Janus of Substrates and Inhibitors Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Bind... Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter Molecular Modeling to Increase Kraft Pulp Yield Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold Structure determination of the HgcAB complex using metagenome sequence data: insights into microbial mercury methylation How to Discover Antiviral Drugs Quickly Co(salen)-Catalyzed Oxidation of Lignin Models to Form Benzoquinones and Benzaldehydes: A Computational and Experimental Study A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation Ligand-Dependent Sodium Ion Dynamics within the A 2A Adenosine Receptor: A Molecular Dynamics Study... Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis A probabilistic perspective on thermodynamic parameter uncertainties: Understanding aqueous speciation of mercury Kinetics of Enzymatic Mercury Methylation at Nanomolar Concentrations Catalyzed by HgcAB Pagination First page « First Previous page ‹‹ Page 1 Current page 2 Page 3 … Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn Organizations Biological and Environmental Systems Science Directorate Biosciences Division Biocomputing and Information Section Molecular Biophysics Group
