Works (12)

Updated: July 5th, 2023 15:56

2015 article

The Adaptively Biased Molecular Dynamics method revisited: New capabilities and an application

XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), Vol. 640.

By: M. Moradiโ€‰*, V. Babin n, C. Roland n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
Source: Web Of Science
Added: August 6, 2018

2013 journal article

Binding Polymorphism in the DNA Bound State of the Pdx1 Homeodomain

PLOS COMPUTATIONAL BIOLOGY, 9(8).

By: V. Babin n, D. Wangโ€‰ n, R. Rose nโ€‰ & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
Sources: Web Of Science, ORCID
Added: August 6, 2018

2010 journal article

A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers

JOURNAL OF CHEMICAL PHYSICS, 133(12).

By: M. Moradi n, V. Babin n, C. Roland n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
MeSH headings : Molecular Dynamics Simulation; Peptides / chemistry; Phase Transition; Protein Conformation; Thermodynamics
Source: Web Of Science
Added: August 6, 2018

2010 journal article

Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water

JOURNAL OF CHEMICAL PHYSICS, 132(10).

By: V. Babin n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
author keywords: free energy; molecular dynamics method; organic compounds; simulation
MeSH headings : Algorithms; Carbohydrate Sequence; Computer Simulation; Glucuronic Acid / chemistry; Iduronic Acid / chemistry; Molecular Conformation; Molecular Sequence Data; Thermodynamics; Water / chemistry
Source: Web Of Science
Added: August 6, 2018

2010 journal article

Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation

International Journal of Quantum Chemistry, 110(15), 2865โ€“2879.

By: M. Moradi, J. Lee, V. Babin, C. Roland & C. Sagui

Source: NC State University Libraries
Added: August 6, 2018

2009 article

Adaptively Biased Molecular Dynamics: An Umbrella Sampling Method With a Time-Dependent Potential

Babin, V., Karpusenka, V., Moradi, M., Roland, C., & Sagui, C. (2009, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 109, pp. 3666โ€“3678.

By: V. Babin n, V. Karpusenka n, M. Moradi n, C. Roland n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
author keywords: free energy; nonequilibrium; simulation
Source: Web Of Science
Added: August 6, 2018

2009 journal article

Conformations and free energy landscapes of polyproline peptides

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106(49), 20746โ€“20751.

By: M. Moradi n, V. Babin n, C. Roland n, T. Darden & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
author keywords: cis-trans isomerization; left-handed helix; molecular dynamics; PPI; PPII
MeSH headings : Peptides / chemistry; Protein Conformation; Thermodynamics
Source: Web Of Science
Added: August 6, 2018

2008 journal article

Adaptively biased molecular dynamics for free energy calculations

Journal of Chemical Physics, 128(13).

By: V. Babin n, C. Roland n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
Source: NC State University Libraries
Added: August 6, 2018

2006 journal article

Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations

JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 2325โ€“2331.

By: J. Lee n, E. Asciutto n, V. Babin n, C. Sagui n, T. Darden n & C. Roland n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
MeSH headings : Computational Biology; Computer Simulation; Formates / chemistry; Hydrogen / chemistry; Models, Molecular; Oxygen / chemistry; Protons; Solvents / chemistry; Thermodynamics; Time Factors
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Molecular dynamics simulations of DNA with polarizable force fields: Convergence of an ideal B-DNA structure to the crystallographic structure

JOURNAL OF PHYSICAL CHEMISTRY B, 110(23), 11571โ€“11581.

By: V. Babin n, J. Baucom n, T. Darden n & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
MeSH headings : Base Sequence; Crystallography; DNA / chemistry; Nucleic Acid Conformation
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Molecular dynamics simulations of polarizable DNA in crystal environment

International Journal of Quantum Chemistry, 106(15), 3260โ€“3269.

By: V. Babin n, J. Baucom n, T. Darden* & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
author keywords: DNA; electrostatics; polarizable; crystal
Sources: Web Of Science, Crossref
Added: August 6, 2018

2006 journal article

The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections

JOURNAL OF CHEMICAL PHYSICS, 125(20).

By: V. Babin n, C. Roland n, T. Darden* & C. Sagui n

co-author countries: United States of America ๐Ÿ‡บ๐Ÿ‡ธ
MeSH headings : Algorithms; Computer Simulation; Energy Transfer; Kinetics; Models, Chemical; Models, Molecular; Peptides / chemistry; Protein Conformation
Source: Web Of Science
Added: August 6, 2018

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