AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATA
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Uncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor SelectivityPredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsConformational Transitions and Alternating-Access Mechanism in the Sarcoplasmic Reticulum Calcium Pump.Force Field for Peptides and Proteins based on the Classical Drude OscillatorCHARMM additive and polarizable force fields for biophysics and computer-aided drug designPrediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor.A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias.Variational cross-validation of slow dynamical modes in molecular kinetics.A structural rearrangement of the Na+/K+-ATPase traps ouabain within the external ion permeation pathway.Prediction of Stereochemistry using Q2MM.Accurate calculation of the absolute free energy of binding for drug molecules.CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.In silico prediction of drug therapy in catecholaminergic polymorphic ventricular tachycardia.Novel Analogues of (R)-5-(Methylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (Sumanirole) Provide Clues to Dopamine D2/D3 Receptor Agonist Selectivity.Graded activation and free energy landscapes of a muscarinic G-protein-coupled receptor.A theoretical view of protein dynamics.Role of Electroosmosis in the Permeation of Neutral Molecules: CymA and Cyclodextrin as an Example.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsQuantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.CHARMM-GUI 10 years for biomolecular modeling and simulation.Mapping Ryanodine Binding Sites in the Pore Cavity of Ryanodine Receptors.The solvation structure of alprazolam.Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.Robustness in the fitting of molecular mechanics parameters.Additive polarizabilities in ionic liquids.QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.Characterizing Residue-Bilayer Interactions Using Gramicidin A as a Scaffold and Tryptophan Substitutions as ProbesKirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.Allosteric control of a bacterial stress response system by an anti-σ factor.Paramfit: automated optimization of force field parameters for molecular dynamics simulations.QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes.Force Field Parametrization of Metal Ions from Statistical Learning Techniques.The action of a negative allosteric modulator at the dopamine D2 receptor is dependent upon sodium ions.Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation.On the Dynamical Behavior of the Cysteine Dioxygenase-l-Cysteine Complex in the Presence of Free Dioxygen and l-Cysteine.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.Transition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation.
P2860
Q28546110-67AB3475-3326-42DC-8B52-A1D83B60C844Q28818600-B78AE21D-5B85-4422-967F-6DEFDA2AB7BFQ28834286-E48F7DF4-A74A-4F97-8EDA-821A9EE89CDDQ30274987-AFC8231A-A253-4312-9BC6-3B97C071C171Q30358273-85B35744-AF77-4975-BE1D-891AB75DAB67Q30365988-E99D0121-8F1D-48DF-8B96-BD3E1BDE0FE9Q30766874-13941277-8E82-46E4-A3C0-2242641AF364Q33699049-A48C496F-D364-42AB-BC6F-7129C5867D9DQ33903321-6D36635A-801B-4412-B2D3-1C641AEDA6EEQ35430118-5FDC6E29-AA78-4347-A272-E71C2A9E1981Q35687772-0AF95B99-53E8-4EE1-86F5-0D23E0161549Q35985618-61AC3711-0739-4672-A151-A484DDDF18A4Q36427764-1ADC4FF5-1542-4BBF-A5D9-3ABC4588983BQ36539936-34DF657C-5AB1-4C4D-91B7-5A0FCEAB5C34Q36667578-FAC266C1-6C62-43DC-861E-B9A9760DCD9AQ37025051-FD9199E6-28A8-49A4-836F-1B450659CB9CQ37379758-DE2BD9B0-921F-4EB3-9F3C-5D51FD49E0A0Q38202826-8BD7A3DF-814E-486B-A5E1-E747C0A8EE2BQ38273116-CD133A2A-8A8E-406D-AD65-AD4EA4E28173Q38668094-D784A152-C525-4603-81AA-67AA4E030279Q38732677-19A50B73-92CF-455B-826B-1A806529C2C1Q38793733-0E999548-9030-4D6B-BFF9-D2C2B20D04E7Q38818413-1F4E8E71-470E-43A2-AA09-4FBDA34E04E2Q38837135-47E46455-B005-4B2B-BDF7-B7693C800BA7Q38965242-980378F1-C065-45CC-909E-3DADBA6E6784Q40026039-399F7F7A-20DE-472F-8DE7-3DBF9A8DC79BQ40204178-324FE782-29D8-4789-84C0-A924F232A1D6Q41294975-7483E44F-AF11-4203-885C-79EDEBDC38A1Q41844419-653994CF-8104-4A3A-9B96-563B093B83BCQ41963460-9BA6542C-95EA-470D-A328-CB9D6262A91FQ42314836-935875BD-7155-4DFC-BA8A-388EF89A7A13Q42698031-EE755D6E-1A23-4A38-A0DB-AEDA7A16B7D1Q44380535-ED02DE77-40A4-4585-8FD9-FDBF8D8E3665Q47101458-95D0B5A6-2289-44B9-8B69-6141FF62CC6DQ47616955-487294A8-8A31-4734-8ADC-5252D63618DEQ47722639-6AB2C7C5-CBFF-49BE-83D5-82BD69429318Q47858853-5DB344E5-3BA7-4A76-988B-4416B7C1972EQ47878272-690FA7E3-7560-49D0-B485-F8F50A349F0BQ47939336-934F82A1-D133-4288-B858-AC231C95AA8FQ48050219-803AB6CA-1458-4337-A4D9-4DF5626691E5
P2860
AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATA
description
2013 nî lūn-bûn
@nan
2013 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@ast
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@en
type
label
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@ast
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@en
prefLabel
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@ast
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@en
P2860
P356
P1476
AUTOMATED FORCE FIELD PARAMETE ...... BASED ON AB INITIO TARGET DATA
@en
P2093
Benoît Roux
P2860
P356
10.1021/CT4003477
P577
2013-08-01T00:00:00Z