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Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-12, Vol.111 (51), p.13515-13520

2007

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Theoretical study of mechanisms for the hydrolytic deamination of cytosine via steered molecular dynamic simulations

RSC advances, 2018-01, Vol.8 (61), p.34867-34876

2018

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Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

Theoretical chemistry accounts, 2016-11, Vol.135 (11), p.1-10, Article 251

2016

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Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials

Theoretical chemistry accounts, 2010-11, Vol.127 (5-6), p.671-679

2010

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Theoretical Study of the Neutral Hydrolysis of Hydrogen Isocyanate in Aqueous Solution via Assisted-Concerted Mechanisms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (9), p.1858-1863

2009

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Mechanisms of the T-A to C-G transition studied by SMD simulations: Deamination vs tautomerisation

Journal of molecular liquids, 2020-06, Vol.308, p.113036, Article 113036

2020

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A procedure to understanding the C-G to A-T transversion. SMD simulations from guanine oxidation pathways assisted by one H2O2 molecule in the C-G basis pair

Journal of molecular liquids, 2020-12, Vol.319, p.114123, Article 114123

2020

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Mechanisms for guanine–cytosine tautomeric equilibrium in solution via steered molecular dynamic simulations

Journal of molecular liquids, 2018-02, Vol.251, p.308-316

2018

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Structural and thermodynamic studies of cytosine to thymine conversion in gas and solution phases using steered molecular dynamic simulations

Journal of molecular liquids, 2019-03, Vol.278, p.61-69

2019

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Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute−Solvent Interaction Energy Components

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-01, Vol.111 (2), p.339-344

2007

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Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases

Journal of molecular liquids, 2017-07, Vol.237, p.81-88

2017

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Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Journal of chemistry, 2013-01, Vol.2013, p.1-8

2013

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Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

RSC advances, 2014, Vol.4 (84), p.44757-44768

2014

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Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

Chemical physics, 2008-11, Vol.353 (1), p.73-78

2008

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Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair via steered molecular dynamic simulations

Journal of molecular liquids, 2018-09, Vol.265, p.487-495

2018

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Theoretical study of mechanisms for the hydrolytic deamination of cytosine via steered molecular dynamic simulationsElectronic supplementary information (ESI) available: Table S1 displays the Cartesian coordinates for initial structures of C-W complex in solution from the electronic structure calculation. Table S2 shows the Cartesian coordinates of the stationary structures from the SMD simulations. Table S3 collects enthalpies and free energies in gas and solution phase of the stationary struct

2018-10

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Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation

Structural chemistry, 2011-08, Vol.22 (4), p.909-915

2011

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Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties

Chemical physics, 2006-08, Vol.327 (1), p.187-192

2006

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Molecular dynamics simulation of aqueous solutions using interaction energy components : Application to the solvation gibbs energy

Journal of solution chemistry, 2005-04, Vol.34 (4), p.407-414

2005

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Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation

Advances in the Theory of Quantum Systems in Chemistry and Physics, p.395-403

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MD simulation of an infinitely dilute aqueous solution of formamide. Study of thermodynamic, structural, dynamic, and spectroscopic properties

Journal of solution chemistry, 1999-09, Vol.28 (9), p.1087-1106

1999

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Thermodynamic, structural, and dynamic study of the N–H⋯OC hydrogen bond association in aqueous solution

Chemical physics, 2000-04, Vol.255 (1), p.73-84

2000

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MD study of an infinitely dilute aqueous solution of formaldehyde using different ab initio potentials

Chemical physics, 1997-11, Vol.223 (2), p.251-257

1997

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Characterization of Mycobacterium tuberculosis antigen 5 epitopes by using a panel of 19 monoclonal antibodies

Journal of Clinical Microbiology, 1987-03, Vol.25 (3), p.471-475

1987

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The N–H⋯OC proton transfer in aqueous solution: a suitable procedure for extracting atomic charges

Chemical physics letters, 2002-05, Vol.357 (3), p.279-286

2002

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Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves

Theoretical study of mechanisms for the hydrolytic deamination of cytosine via steered molecular dynamic simulations

Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials

Theoretical Study of the Neutral Hydrolysis of Hydrogen Isocyanate in Aqueous Solution via Assisted-Concerted Mechanisms

Mechanisms of the T-A to C-G transition studied by SMD simulations: Deamination vs tautomerisation

A procedure to understanding the C-G to A-T transversion. SMD simulations from guanine oxidation pathways assisted by one H2O2 molecule in the C-G basis pair

Mechanisms for guanine–cytosine tautomeric equilibrium in solution via steered molecular dynamic simulations

Structural and thermodynamic studies of cytosine to thymine conversion in gas and solution phases using steered molecular dynamic simulations

Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute−Solvent Interaction Energy Components

Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair via steered molecular dynamic simulations

Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation

Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties

Molecular dynamics simulation of aqueous solutions using interaction energy components : Application to the solvation gibbs energy

Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation

MD simulation of an infinitely dilute aqueous solution of formamide. Study of thermodynamic, structural, dynamic, and spectroscopic properties

Thermodynamic, structural, and dynamic study of the N–H⋯OC hydrogen bond association in aqueous solution

MD study of an infinitely dilute aqueous solution of formaldehyde using different ab initio potentials

Characterization of Mycobacterium tuberculosis antigen 5 epitopes by using a panel of 19 monoclonal antibodies

The N–H⋯OC proton transfer in aqueous solution: a suitable procedure for extracting atomic charges

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