Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.
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Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data ArchiveThe hydrogen-bond network of water supports propagating optical phonon-like modesSubstrate prediction of Ixodes ricinus salivary lipocalins differentially expressed during Borrelia afzelii infectionEvaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldGROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent.Lipid-associated aggregate formation of superoxide dismutase-1 is initiated by membrane-targeting loops.Deciphering solution scattering data with experimentally guided molecular dynamics simulations.Non-Ideal Behaviour and Solution Interactions in Binary DMSO Solutions.Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex case.Vibrational Stark Effects of Carbonyl Probes Applied to Reinterpret IR and Raman Data for Enzyme Inhibitors in Terms of Electric Fields at the Active SiteA fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration.GROMACS molecule & liquid database.Extreme electric fields power catalysis in the active site of ketosteroid isomeraseBiomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningToward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.Evaluation of CM5 Charges for Nonaqueous Condensed-Phase ModelingBona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag.General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in SolutionHierarchical atom type definitions and extensible all-atom force fields.Stabilizing effect of TMAO on globular PNIPAM states: preferential attraction induces preferential hydration.Measuring electrostatic fields in both hydrogen-bonding and non-hydrogen-bonding environments using carbonyl vibrational probes.Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation.Surface tension of the two center Lennard-Jones plus point dipole fluid.Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend.Molecular dynamics study of rhodamine 6G diffusion at n-decane-water interfaces.Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers.Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic ObservationMonte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide.Osmotic Pressure Simulations of Amino Acids and Peptides Highlight Potential Routes to Protein Force Field Parameterization.A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.Controlling Thermal Expansion: A Metal-Organic Frameworks RouteInterplay between Hydrogen Bonding and Vibrational Coupling in Liquid N-Methylacetamide.Calculations of the electric fields in liquid solutions.Extraction of site-site bridge functions and effective pair potentials from simulations of polar molecular liquids.The 2.0₅-helix in hetero-oligopeptides entirely composed of C(α,α)-disubstituted glycines with both side chains longer than methyls.Preferential solvation and ion association properties in aqueous dimethyl sulfoxide solutions.Poly[n]catenanes: Synthesis of molecular interlocked chains.Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions.
P2860
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P2860
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@ast
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@en
type
label
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@ast
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@en
prefLabel
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@ast
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@en
P2093
P2860
P356
P1476
Force Field Benchmark of Organ ...... ient, and Dielectric Constant.
@en
P2093
Carl Caleman
Jochen S Hub
Luciano T Costa
Minyan Hong
Paul J van Maaren
P2860
P356
10.1021/CT200731V
P577
2011-12-07T00:00:00Z