Works (12)

2015 | conference paper

The adaptively biased molecular dynamics method revisited: New capabilities and an application

In Xxvi iupap conference on computational physics (ccp2014) (Vol. 640).

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

Source: NC State University Libraries
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, D. Wang, R. Rose & C. Sagui

Source: NC State University Libraries
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 & C. Sagui

Source: NC State University Libraries
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), 2865–2879.

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

Source: NC State University Libraries
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, V. Babin, C. Roland & C. Saguia

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

2009 | conference paper

Adaptively biased molecular dynamics: An umbrella sampling method with a time-dependent potential

In International Journal of Quantum Chemistry (Vol. 109, pp. 3666–3678).

Source: NC State University Libraries
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), 20746–20751.

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

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

2008 | journal article

Adaptively biased molecular dynamics for free energy calculations

Journal of Chemical Physics, 128(13).

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

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, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(5), 2325–2331.

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

Source: NC State University Libraries
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, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(23), 11571–11581.

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

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

2006 | journal article

Molecular dynamics simulations of polarizable DNA in crystal environment

International Journal of Quantum Chemistry, 106(15), 3260–3269.

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

Source: NC State University Libraries
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, C. Roland, T. Darden & C. Sagui

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