A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations (Q35888431)

10 August 2017

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations (English)

1 reference

10 August 2017

Gerardo Andrés Cisneros

series ordinal

3

object named as

G Andrés Cisneros

1 reference

10 August 2017

Dong Fang

1

1 reference

10 August 2017

Robert E Duke

series ordinal

2

1 reference

10 August 2017

language of work or name

English

0 references

publication date

1 July 2015

1 reference

Journal of Chemical Physics

10 August 2017

1 reference

10 August 2017

143

1 reference

10 August 2017

4

1 reference

10 August 2017

044103

1 reference

Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids

10 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Classical electrostatics for biomolecular 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=4514725

Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

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

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

NCIPLOT: a program for plotting non-covalent interaction regions

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

QM/MM methods for biomolecular systems

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Molecular dynamics simulations of lipid bilayers: major artifacts due to truncating electrostatic interactions.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Analysis and evaluation of channel models: simulations of alamethicin.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Setting up and optimization of membrane protein 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=4514725

Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

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

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

An Efficient Real Space Multigrid QM/MM Electrostatic Coupling

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Ab initio QM/MM calculations show an intersystem crossing in the hydrogen abstraction step in dealkylation catalyzed by AlkB.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Efficient solvent boundary potential for hybrid potential simulations

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

The implementation of a fast and accurate QM/MM potential method in Amber

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Long-range electrostatic interactions in hybrid quantum and molecular mechanical dynamics using a lattice summation approach

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

Electrostatic effects in macromolecules: fundamental concepts and practical modeling

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4514725

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

24 September 2018

1 reference

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

21 January 2018

1 reference

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

21 January 2018

1 reference

Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential

21 January 2018

1 reference

Long-range interactions and parallel scalability in molecular simulations

21 January 2018

1 reference

Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

21 January 2018

1 reference

Simulating chemical reactions in ionic liquids using QM/MM methodology

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26233103

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.4926652

1 reference

10 August 2017

1 reference

10 August 2017

PubMed publication ID

26233103

1 reference