(Q35151028)

6 August 2017

title

Dipole preserving and polarization consistent charges (English)

1 reference

6 August 2017

Peng Zhang

1

1 reference

6 August 2017

Peng Bao

series ordinal

2

1 reference

6 August 2017

Jiali Gao

series ordinal

3

1 reference

6 August 2017

language of work or name

1 reference

3 May 2011

1 reference

Journal of Computational Chemistry

6 August 2017

published in

1 reference

6 August 2017

volume

32

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6 August 2017

issue

10

1 reference

6 August 2017

page(s)

2127-2139

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

6 August 2017

cites work

1 reference

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A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

13 July 2018

1 reference

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X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

13 July 2018

1 reference

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Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions

13 July 2018

1 reference

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Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory

13 July 2018

1 reference

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A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function

13 July 2018

1 reference

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The Design of a Next Generation Force Field: The X-POL Potential

13 July 2018

1 reference

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Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

13 July 2018

1 reference

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The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

13 July 2018

1 reference

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OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application.

13 July 2018

1 reference

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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

13 July 2018

1 reference

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Charge densities come of age.

13 July 2018

1 reference

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MOPAC: a semiempirical molecular orbital program

13 July 2018

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A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

13 July 2018

1 reference

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QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

13 July 2018

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

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21 January 2018

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Predicting aqueous free energies of solvation as functions of temperature.

21 January 2018

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21 January 2018

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

21 January 2018

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Generalized X-Pol Theory and Charge Delocalization States.

21 January 2018

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Molecular and Atomic Polarizabilities: Thole's Model Revisited

21 January 2018

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21 January 2018

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New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

21 January 2018

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Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

21 January 2018

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A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

21 January 2018

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Density functional solvation model based on CM2 atomic charges

21 January 2018

1 reference

Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction

21 January 2018

1 reference

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21541954

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.21795

1 reference

6 August 2017

DBLP publication ID

journals/jcc/ZhangBG11

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

6 August 2017

1 reference