Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
about
The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding siteEvaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldAccuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.Prediction of the water content in protein binding sitesValidating CHARMM parameters and exploring charge distribution rules in structure-based drug designQuantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.Potential energy functions for atomic-level simulations of water and organic and biomolecular systemsAdvances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.Exploring solvent effects upon the Menshutkin reaction using a polarizable force field.Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.Why urea eliminates ammonia rather than hydrolyzes in aqueous solution.Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride IonEffects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATAMolecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.On the mechanism and rate of spontaneous decomposition of amino acids.Synthesis and biological evaluation in U87MG glioma cells of (ethynylthiophene)sulfonamido-based hydroxamates as matrix metalloproteinase inhibitorsImproving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningPolarized Protein-Specific Charges from Atoms-in-Molecule Electron Density PartitioningABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutions.Catalytic mechanism and performance of computationally designed enzymes for Kemp eliminationOrigin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp eliminationPerspective on Free-Energy Perturbation Calculations for Chemical EquilibriaEnergetics of displacing water molecules from protein binding sites: consequences for ligand optimizationCooperative effects and optimal halogen bonding motifs for self-assembling systems.Molecular mechanics.Performance of Protein-Ligand Force Fields for the Flavodoxin-Flavin Mononucleotide System.Robustness in the fitting of molecular mechanics parameters.Solvation Effect on the Conformations of Alanine Dipeptide: Integral Equation Approach.Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations.Extended molecular Ornstein-Zernike integral equation for fully anisotropic solute molecules: formulation in a rectangular coordinate system.Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations.Satisfying the fluctuation theorem in free-energy calculations with Hamiltonian replica exchange.1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations.LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.QM/MM investigation on 1,3-dipolar cycloadditions of the phthalazinium dicyanomethanide with three different dipolarophiles on water and in solution.
P2860
Q24655859-F3A7FE65-7413-4CE3-BF8B-D94564A7DA12Q28821304-8143AC79-107A-4E89-B1BC-62954FE15A41Q30356589-0988926B-7617-445D-8A32-86E52464E06AQ30495095-48DD4EF3-8BC4-4D36-8646-043775A3A9B8Q33521726-51BD262B-1BA3-4470-AFDE-4DED9263D337Q33743924-93C99B5C-B22B-4F12-AE6A-37C52EAEAD5AQ33784252-3F4A6905-152A-49D9-AEB7-84B9362C5EFAQ33892565-6B8BBF5D-7204-40CF-A3B7-0A5CA91CA8B1Q33989438-A4873648-0D58-4C01-B52B-E717A2987C83Q34006936-F4B04F00-044F-4489-AC88-6E5EFF8AB3DAQ34369975-2134BB8F-006D-47A7-BC98-9A3BF638060CQ34373691-8407EE0C-2ECB-48D5-BC7F-021F3ED4A965Q34530495-1366862D-C7B3-432F-9811-6EEA1ADCE524Q34564231-7B4AED36-0368-477E-9DAA-EA098260CB53Q35040558-15726FAE-F8EF-496D-BFE9-6319FA2BF2AEQ35117666-17857629-0458-4390-963F-6780673FCA3EQ35619742-BD6AA58A-379B-4267-9179-C786F3E20C47Q35871254-FADEA2F8-DD98-401E-A107-70D7E0C7CA85Q35955749-E215B2D6-A5E0-43DF-8FC6-9E3B4C93E0ECQ35983363-F0657AE8-7B9B-4504-8727-64E4A206F94BQ37034752-531A50BC-B4AF-41F0-98B2-1D4E8231DB81Q37161084-184ACB21-EB3C-47B3-A599-465B50E67FE2Q37187139-F569AF6B-916D-4F4B-92C5-266919142CFEQ37242011-DD039E34-0D77-4D80-82D3-6DE2BF636F70Q37426275-0C69289C-DD21-44C9-AADE-C9BFC6319A20Q37439036-116712FE-AE0B-45E7-8F1F-06E751E73694Q37714199-62A245BA-4DAA-46AC-BAE9-2C570A3AD691Q38129103-E54B17BC-1FA0-47CF-B296-4AFEF2DC8817Q39576852-1AE981EB-1789-4C2D-B004-A37148BAC8D1Q40026039-C4470731-943B-492F-8834-962AAB579C24Q41872645-5BBE581B-1DF6-4ADE-9FC9-C1A7B3DAC74FQ42184293-0C558B1C-94F2-4BCA-8F28-F049E69157B5Q42693896-2AF47EDD-6B4B-4C0A-9921-54AF05DAC5EEQ43536631-FE56BC63-B48A-481C-9DFB-471ACD56109FQ46083083-D5C441D3-1717-42FF-AC90-9821AE9D6760Q47833469-D58C077F-7BB8-41A2-9794-395985F80D89Q48208968-9CF02ABF-994F-4F51-9DB9-723E1F80408FQ49349192-D4CA97AE-E2C6-4DB6-B2E8-D5F5E0E6173FQ50319253-DC50AAF3-55C7-45CC-9814-143E511AF65FQ50479084-1F26026B-03E6-4762-A479-47E99C26EAD7
P2860
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh
2004年學術文章
@zh-hant
name
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@en
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@nl
type
label
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@en
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@nl
prefLabel
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@en
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@nl
P2093
P356
P1476
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
@en
P2093
Marina Udier-Blagović
Patricia Morales De Tirado
Shoshannah A Pearlman
P304
P356
10.1002/JCC.20059
P577
2004-08-01T00:00:00Z