(Q37106162)

18 August 2017

Quantum mechanical force field for water with explicit electronic polarization (English)

1 reference

18 August 2017

0 references

Donald G Truhlar

4

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author name string

Jaebeom Han

1

1 reference

18 August 2017

Michael J M Mazack

2

1 reference

18 August 2017

Peng Zhang

3

1 reference

18 August 2017

Jiali Gao

5

1 reference

18 August 2017

language of work or name

English

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publication date

1 August 2013

1 reference

Journal of Chemical Physics

18 August 2017

1 reference

18 August 2017

139

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18 August 2017

5

1 reference

18 August 2017

054503

1 reference

A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Polarized Molecular Orbital Model Chemistry. II. The PMO Method

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Dipole preserving and polarization consistent charges

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

On the Interfragment Exchange in the X-Pol Method

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

CHARMM: the biomolecular simulation program

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Tetrahedral structure or chains for liquid water.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Scalable molecular dynamics with NAMD

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Empirical force fields for biological macromolecules: overview and issues.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Force fields for protein simulations

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

The birth of computational structural biology

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Canonical dynamics: Equilibrium phase-space distributions

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

MOPAC: a semiempirical molecular orbital program

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Generalized X-Pol Theory and Charge Delocalization States.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemes

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

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

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Diffusion coefficient and shear viscosity of rigid water models

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Dielectric constant of ices and water: a lesson about water interactions.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3747793

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

3 September 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Molecular and Atomic Polarizabilities: Thole's Model Revisited

21 January 2018

1 reference

Development of a simple, self-consistent polarizable model for liquid water

21 January 2018

1 reference

A polarizable model of water for molecular dynamics simulations of biomolecules

21 January 2018

1 reference

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

21 January 2018

1 reference

Ground states of molecules. 38. The MNDO method. Approximations and parameters

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

The Water Dipole Moment in Water Clusters

21 January 2018

1 reference

Temperature and size dependence for Monte Carlo simulations of TIP4P water

21 January 2018

1 reference

The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

21 January 2018

1 reference

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

21 January 2018

1 reference

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

21 January 2018

1 reference

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

21 January 2018

1 reference

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

21 January 2018

1 reference

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

21 January 2018

1 reference

A simple polarizable model of water based on classical Drude oscillators

21 January 2018

1 reference

Advantages of a Lowe-Andersen thermostat in molecular dynamics simulations

21 January 2018

1 reference

12 December 2020

Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules

1 reference

12 December 2020

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

1 reference

12 December 2020

The polarizability of point-polarizable water models: density functional theory/molecular mechanics results

1 reference

12 December 2020

A modified MSEVB force field for protonated water clusters

1 reference

12 December 2020

Communications: Accurate description of atoms and molecules by natural orbital functional theory

1 reference

12 December 2020

Heat capacity of water: A signature of nuclear quantum effects

1 reference

12 December 2020

Molecular dynamics simulation of the dielectric constant of water: the effect of bond flexibility

1 reference

12 December 2020

Physics and chemistry of water and ice

1 reference

12 December 2020

Quantum Mechanical Origins of the Iczkowski-Margrave Model of Chemical Potential

1 reference

12 December 2020

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules

1 reference

12 December 2020

Special Issue on Polarization

1 reference

12 December 2020

Refinement of protein conformations using a macromolecular energy minimization procedure

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4816280

1 reference

18 August 2017

1 reference

18 August 2017

PubMed publication ID

23927266

1 reference