about
Molecular simulations of carbohydrates and protein-carbohydrate interactions: motivation, issues and prospectsGeneralization of the electronic susceptibility for arbitrary molecular geometries.Fluorescence of tryptophan in designed hairpin and Trp-cage miniproteins: measurements of fluorescence yields and calculations by quantum mechanical molecular dynamics simulations.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.Revisiting the myths of protein interior: studying proteins with mass-fractal hydrophobicity-fractal and polarizability-fractal dimensionsGaussian Multipole Model (GMM)Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Atomic forces for geometry-dependent point multipole and gaussian multipole models.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.Carbohydrate force fieldsA finite field method for calculating molecular polarizability tensors for arbitrary multipole rank2D-Raman-THz spectroscopy: a sensitive test of polarizable water models.Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Gaussian polarizable-ion tight binding.Numerical fitting of molecular properties to Hermite Gaussians.Contracted auxiliary Gaussian basis integral and derivative evaluation.Classical electrostatics for biomolecular simulations.Polarization effects in molecular mechanical force fieldsAccurate Molecular Polarizabilities Based on Continuum Electrostatics.Using electronic polarization from the internal continuum (EPIC) for intermolecular interactionsLimiting assumptions in molecular modeling: electrostatics.Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.How well can polarization models of pairwise nonadditive forces describe liquid water?Geometry-dependent atomic multipole models for the water molecule.A polarizable ellipsoidal force field for halogen bonds.Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.A systematic understanding of orbital energy shift in polar solvent.
P2860
Q27686945-CC3812EC-CEA6-4B22-AF73-2FEF15014195Q30315234-CFDA161E-83A5-4C3E-B8EF-45F36E135DE6Q30536512-A79AD40E-3945-429B-8D71-A5DEF068D097Q30960274-9720D470-067A-43A4-A802-D0D53D69CD83Q33510942-57A0AF91-3918-42F5-A54D-B3CD145ACC57Q33703995-CCC8D73E-58FE-4316-B448-27294DB13066Q33893098-994B813A-5681-4679-8B91-51824D1A3693Q34136054-441CCFE4-8E41-4DBD-89C7-22975C873949Q34599612-EC4E1FF6-A158-44BD-9BA8-BA1C768215F8Q34730263-AD4CABF1-8A1F-42FA-B946-77C9ECD8220DQ35243334-89D396DF-B0E4-4C90-9AC0-32FA75CF42FDQ35422701-20C8C86C-47E8-470D-B709-4AE975AACC25Q35784203-5BAFDB7B-93F9-480B-BE39-A4EEAFD0DC45Q35906422-CDCB8A45-1F9E-465C-ADBA-E8EF037D15D0Q36174491-2731409D-FD1D-44FD-8C42-FB18FBED6970Q36628697-34F2436F-F1D9-4B3F-90FA-51637F3E0BC5Q37328336-87C6037D-A72C-410F-8BB4-9B83924D4C61Q37626128-95F38542-5505-4D63-AEEF-B060A974808CQ39600496-14E2AF32-4AEB-4C22-B933-507D53C897CAQ40262320-4EA1E85A-01D3-4C2B-A103-13A90750FEF2Q40512799-02A09155-3783-4362-AE1C-FFC7A44C19EBQ41283780-2323366F-AADB-4A3D-BF74-90039C7D3439Q42120420-E1997435-08B5-4434-BDB2-8CA792185FDEQ43653534-5C44E541-D6C1-42ED-BA71-5120D20B2EA1Q46037500-F0D56D77-7DDE-4874-ABEA-0C075D82B761Q46714000-58FD9F5C-6B32-4FDE-AAEF-415175719F3DQ47816047-96F3F6FA-AC47-4056-8211-30F7E1E04120Q47875070-56DBAD9E-296F-413B-B009-CB3D2B67E33AQ48003654-5357D46B-B3BB-4842-8236-627760E4EDA8Q50620329-C2CB7D8F-0780-4E05-9F9C-8DCC1E359C99Q50950605-8CA97216-8629-453D-8864-4453D3643C06Q51595974-97794655-DCB5-48CD-A844-504B5D84FC35Q51853040-EF5DDF09-76B4-4232-9BCC-AFE9F81CD7EC
P2860
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh
2007年學術文章
@zh-hant
name
Gaussian induced dipole polarization model.
@ast
Gaussian induced dipole polarization model.
@en
type
label
Gaussian induced dipole polarization model.
@ast
Gaussian induced dipole polarization model.
@en
prefLabel
Gaussian induced dipole polarization model.
@ast
Gaussian induced dipole polarization model.
@en
P2093
P2860
P356
P1476
Gaussian induced dipole polarization model.
@en
P2093
Dennis Elking
Robert J Woods
Tom Darden
P2860
P304
P356
10.1002/JCC.20574
P577
2007-05-01T00:00:00Z