(Q37185158)

English

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

scientific article published on February 2009

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scholarly article

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Europe PubMed Central

18 August 2017

1 reference

Europe PubMed Central

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies (English)

1 reference

Europe PubMed Central

18 August 2017

Shina Caroline Lynn Kamerlin

1

object named as

Shina C L Kamerlin

1 reference

Europe PubMed Central

18 August 2017

Maciej Haranczyk

object named as

Maciej Haranczyk

2

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3

object named as

Arieh Warshel

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Europe PubMed Central

18 August 2017

language of work or name

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publication date

1 February 2009

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Europe PubMed Central

18 August 2017

Journal of Physical Chemistry B

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Europe PubMed Central

18 August 2017

113

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Europe PubMed Central

18 August 2017

5

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Europe PubMed Central

18 August 2017

1253-1272

1 reference

Europe PubMed Central

18 August 2017

QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase

1 reference

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1 reference

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1 reference

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1 reference

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A buried lysine that titrates with a normal pKa: Role of conformational flexibility at the protein-water interface as a determinant of pKavalues

1 reference

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Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability

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Dynamics of enzymatic reactions

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Electrostatic Energy and Macromolecular Function

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6 September 2017

Electrostatic effects in proteins

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14 September 2017

Prediction of pH-dependent properties of proteins

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26 June 2018

Protein Control of Redox Potentials of Ironminus signSulfur Proteins

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26 June 2018

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26 June 2018

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26 June 2018

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26 June 2018

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26 June 2018

Roles of electrostatic interaction in proteins.

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26 June 2018

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26 June 2018

On the calculation of electrostatic interactions in proteins.

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26 June 2018

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26 June 2018

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26 June 2018

Stabilization of very rare tautomers of uracil by an excess electron.

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3 September 2018

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3 September 2018

Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping

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3 September 2018

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3 September 2018

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3 September 2018

The role of metal ions in phosphate ester hydrolysis.

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3 September 2018

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3 September 2018

On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins

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3 September 2018

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

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3 September 2018

pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.

1 reference

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3 September 2018

A theoretical investigation of charge transfer in several substituted acridinium ions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Exploring intramolecular reactions in complex systems with metadynamics: the case of the malonate anions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Using a charging coordinate in studies of ionization induced partial unfolding

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Low-energy electron scattering from DNA and RNA bases: shape resonances and radiation damage

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Bond selective dissociative electron attachment to thymine

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Stabilization of very rare tautomers of 1-methylcytosine by an excess electron.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Fidelity discrimination in DNA polymerase beta: differing closing profiles for a mismatched (G:A) versus matched (G:C) base pair

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

What are the roles of substrate-assisted catalysis and proximity effects in peptide bond formation by the ribosome?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Are acidic and basic groups in buried proteins predicted to be ionized?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Copper-zinc superoxide dismutase: theoretical insights into the catalytic mechanism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

A theoretical study on the binding of O(2), NO and CO to heme proteins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Substrate-assisted catalysis of peptide bond formation by the ribosome

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Structural determinants of proton blockage in aquaporins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

On the origin of the electrostatic barrier for proton transport in aquaporin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Site-specific dissociation of DNA bases by slow electrons at early stages of irradiation.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

The mechanism of proton exclusion in aquaporin channels.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Theoretical Perspectives on the Reaction Mechanism of Serine Proteases: The Reaction Free Energy Profiles of the Acylation Process

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Tuning heme redox potentials in the cytochrome C subunit of photosynthetic reaction centers.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Computer simulation studies of the fidelity of DNA polymerases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Important contribution to catalysis of peptide bond formation by a single ionizing group within the ribosome.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Simulations of ion current in realistic models of ion channels: the KcsA potassium channel

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Enzymatic GTP hydrolysis: insights from an ab initio molecular dynamics study

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Electron affinities of the DNA and RNA bases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Large-scale ab initio quantum chemical calculations on biological systems.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Calculated protein and proton motions coupled to electron transfer: electron transfer from QA- to QB in bacterial photosynthetic reaction centers.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Electrostatic effects in macromolecules: fundamental concepts and practical modeling.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Energetics of electron-transfer and protonation reactions of the quinones in the photosynthetic reaction center of Rhodopseudomonas viridis.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

On the pH dependence of protein stability.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Probing the structure and mechanism of Ras protein with an expanded genetic code

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21ras and other GTP-binding proteins.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Calculations of enzymatic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

3 September 2018

Intrinsic pKas of ionizable residues in proteins: an explicit solvent calculation for lysozyme

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

20 October 2018

Calculations of electrostatic energies in proteins. The energetics of ionized groups in bovine pancreatic trypsin inhibitor

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2679392

20 October 2018

Improving macromolecular electrostatics calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ion-membrane interactions as structural forces

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Resonant formation of DNA strand breaks by low-energy (3 to 20 eV) electrons

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Comment on "Prediction of electronic excited states of adsorbates on metal surfaces from first principles"

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electrostatic potentials of proteins. 1. Carboxypeptidase A

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Mechanism of Proton Exclusion in the Aquaporin-1 Water Channel

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Peptide bond formation is all about proximity

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Quantum mechanical free energy barrier for an enzymatic reaction

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Free energy calculations show that acidic P1 variants undergo large pKa shifts upon binding to trypsin

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nucleophilic attack on phosphate diesters: a density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: insight into thio effects in RNA transesterification

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Base and phosphate electron detachment energies of deoxyribonucleotide anions

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

1 Electrostatic effects in protein folding, stability, and function

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Catalytic Reaction Mechanism of Oxalate Oxidase (Germin). A Hybrid DFT Study

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

An estimate of intraproteic electrostatic fields values originated by the peptide groups in α-Chymotrypsin

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Interpretation of protein titration curves. Application to lysozyme

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Calculation of the electric potential in the active site cleft due to alpha-helix dipoles

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Affinities of amino acid side chains for solvent water

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

On the calculation of pKas in proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Quantum mechanical calculations on biological systems

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Self-consistently determined properties of solids without band-structure calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/19055405

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Conservation of polar residues as hot spots at protein interfaces

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at l.5 Å resolution

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

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

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

DFT Calculations of the Electron Affinities of Nucleic Acid Bases: Dealing with Negative Electron Affinities

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Theoretical Calculation of the Stark Component of the Solute−Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Combinedab initioand Free Energy Calculations To Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous Solution

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

The quest for free metaphosphate in solution. Racemization at phosphorus in the transfer of the phospho group from aryl phosphate monoesters to tert-butyl alcohol in acetonitrile or in tert-butyl alcohol

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Simulation of structural phase transitions by metadynamics

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Imaging the Thermodynamic State of Lipid Membranes with Multiplex CARS Microscopy

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

General parameterized SCF model for free energies of solvation in aqueous solution

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: the case of effective fragment potential

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JP8071712

Identifiers

10.1021/JP8071712

1 reference

Europe PubMed Central

18 August 2017

1 reference

Europe PubMed Central

18 August 2017

1 reference

Europe PubMed Central

18 August 2017

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