OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. - Wikidata - wikimedia - TriplyDB

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

http://www.wikidata.org/entity/Q35846188

about

Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.FF12MC: A revised AMBER forcefield and new protein simulation protocol.Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1.Experimental conformational energy maps of proteins and peptides.Towards Selective Mycobacterial ClpP1P2 Inhibitors with Reduced Activity against the Human Proteasome.Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains Efficient Generation of Bispecific Murine Antibodies for Pre-Clinical Investigations in Syngeneic Rodent Models A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model Discovery of a Novel Scaffold as an Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Based on the Pyrrolopiperazinone Alkaloid, Longamide B.The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design.Structure-Based Target-Specific Screening Leads to Small-Molecule CaMKII Inhibitors.Investigating the Sensitivity of NAD+-dependent Sirtuin Deacylation Activities to NADH Using MD Simulations To Calculate How Solvents Modulate Solubility.On the role of water density fluctuations in the inhibition of a proton channel Targeting Bile Acid Receptors: Discovery of a Potent and Selective Farnesoid X Receptor Agonist as a New Lead in the Pharmacological Approach to Liver Diseases.Citrullination of NF-κB p65 promotes its nuclear localization and TLR-induced expression of IL-1β and TNFα.Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking.Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site.Application of a new method, orthogonal projection to latent structure (OPLS) combined with principal component analysis (PCA), to screening of prostaglandin E2 production inhibitory flavonoids in Scutellaria Root.Novel Agonist Bioisosteres and Common Structure-Activity Relationships for The Orphan G Protein-Coupled Receptor GPR139.Identification of a putative binding site critical for general anesthetic activation of TRPA1.Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure-activity relationship studies.Periphery-Functionalized Porous Organic Cages.A D3R prospective evaluation of machine learning for protein-ligand scoring.Halogen Bonding: A Powerful Tool for Modulation of Peptide Conformation.Sensitivity in Binding Free Energies Due to Protein Reorganization South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.Crowding in Cellular Environments at an Atomistic Level from Computer Simulations.The cellular membrane as a mediator for small molecule interaction with membrane proteins.Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study.Selective Homogeneous Assay for Circulating Endopeptidase Fibroblast Activation Protein (FAP).General van der Waals potential for common organic molecules.HDAC6 Brain Mapping with [18F]Bavarostat Enabled by a Ru-Mediated Deoxyfluorination Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges.Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

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P2860

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

http://www.wikidata.org/entity/Q35846188

description

2015 nî lūn-bûn

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2015年の論文

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2015年論文

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2015年論文

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2015年論文

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2015年論文

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2015年論文

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2015年论文

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2015年论文

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2015年论文

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

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ACS.JCTC.5B00864

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Journal of Chemical Theory and Computation

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

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Chuanjie Wu

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David S Cerutti

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Dmitry Lupyan

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Edward Harder

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Goran Krilov

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Jennifer L Knight

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Jin Yu Xiang

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Jon Maple

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Joseph W Kaus

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Lingle Wang

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281-296

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scholarly article

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10.1021/ACS.JCTC.5B00864

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1

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12

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William L. Jorgensen

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2015-11-17T00:00:00Z

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26584231

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