(Q36023690)

11 August 2017

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

1 reference

11 August 2017

Donald G Truhlar

2

0 references

author name string

Jaebeom Han

series ordinal

1

1 reference

PMC publication ID

3372379

11 August 2017

Jiali Gao

series ordinal

3

1 reference

11 August 2017

1 March 2012

1 reference

Theoretical Chemistry Accounts

11 August 2017

1 reference

11 August 2017

131

1 reference

11 August 2017

3

1 reference

11 August 2017

1161

1 reference

Polarized Molecular Orbital Model Chemistry. II. The PMO Method

11 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

On the Interfragment Exchange in the X-Pol Method

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

QM/MM methods for biomolecular systems

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

The birth of computational structural biology

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

Electrostatic polarization makes a substantial contribution to the free energy of avidin-biotin binding

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

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

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3372379

New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy

11 July 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Fully quantum mechanical energy optimization for protein-ligand structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

General atomic and molecular electronic structure system

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Generalized X-Pol Theory and Charge Delocalization States.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Screened Electrostatically Embedded Many-Body Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1161-7

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

21 January 2018

1 reference

12 December 2020

Importance of van der Waals Interactions in QM/MM Simulations

1 reference

12 December 2020

Folding of a helix at room temperature is critically aided by electrostatic polarization of intraprotein hydrogen bonds

1 reference

12 December 2020

An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion

1 reference

12 December 2020

Fragmentation methods: a route to accurate calculations on large systems

1 reference

12 December 2020

Special Issue on Polarization

1 reference

12 December 2020

10.1007/S00214-012-1161-7

Identifiers

DOI

1 reference

11 August 2017

1 reference

PMC publication ID

3372379

11 August 2017

PubMed publication ID

22707915

1 reference

PMC publication ID

3372379