Simulating water with rigid non-polarizable models: a general perspective.
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A review of methods for the calculation of solution free energies and the modelling of systems in solutionProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationAnomalies in bulk supercooled water at negative pressureProton Ordering of Cubic Ice Ic: Spectroscopy and Computer SimulationsCommunication: minimum in the thermal conductivity of supercooled water: a computer simulation study.Structures and thermodynamics of water encapsulated by grapheneThe role of conserved waters in conformational transitions of Q61H K-ras.From protein denaturant to protectant: comparative molecular dynamics study of alcohol/protein interactions.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models2D-Raman-THz spectroscopy: a sensitive test of polarizable water models.United polarizable multipole water model for molecular mechanics simulationDirect calculation of ice homogeneous nucleation rate for a molecular model of water.On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Systematic improvement of a classical molecular model of waterPerspective: Quantum mechanical methods in biochemistry and biophysics.Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles.Perspective: Coarse-grained models for biomolecular systems.The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models.A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization.Perspective: Echoes in 2D-Raman-THz spectroscopy.A new intermolecular potential for simulations of methanol: The OPLS/2016 model.Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I(h).Optimization of an exchange-correlation density functional for water.Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.Equation of state for water and its line of density maxima down to -120 MPa.The polarized interface between quadrupolar insulators: Maxwell stress tensor, surface tension, and potential.Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental values.Ion-specific adsorption and electroosmosis in charged amorphous porous silica.Enthalpic and Entropic Contributions to HydrophobicityDiscrete perturbation theory for continuous soft-core potential fluids.A coarse-grained MARTINI-like force field for DNA unzipping in nanopores.Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.Accuracy limit of rigid 3-point water models.Widom line and dynamical crossovers as routes to understand supercritical water.Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins.Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach.
P2860
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P2860
Simulating water with rigid non-polarizable models: a general perspective.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh
2011年學術文章
@zh-hant
name
Simulating water with rigid non-polarizable models: a general perspective.
@en
Simulating water with rigid non-polarizable models: a general perspective.
@nl
type
label
Simulating water with rigid non-polarizable models: a general perspective.
@en
Simulating water with rigid non-polarizable models: a general perspective.
@nl
prefLabel
Simulating water with rigid non-polarizable models: a general perspective.
@en
Simulating water with rigid non-polarizable models: a general perspective.
@nl
P2860
P356
P1476
Simulating water with rigid non-polarizable models: a general perspective.
@en
P2093
Carlos Vega
Jose L F Abascal
P2860
P304
19663-19688
P356
10.1039/C1CP22168J
P407
P577
2011-09-16T00:00:00Z