@article{moradi_babin_roland_sagui_2015, title={The Adaptively Biased Molecular Dynamics method revisited: New capabilities and an application}, volume={640}, ISSN={["1742-6596"]}, DOI={10.1088/1742-6596/640/1/012020}, journal={XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014)}, author={Moradi, Mahmoud and Babin, Volodymyr and Roland, Christopher and Sagui, Celeste}, year={2015} } @article{babin_wang_rose_sagui_2013, title={Binding Polymorphism in the DNA Bound State of the Pdx1 Homeodomain}, volume={9}, ISSN={["1553-7358"]}, DOI={10.1371/journal.pcbi.1003160}, number={8}, journal={PLOS COMPUTATIONAL BIOLOGY}, author={Babin, Volodymyr and Wang, Dongli and Rose, Robert B. and Sagui, Celeste}, year={2013}, month={Aug} } @article{moradi_babin_roland_sagui_2010, title={A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers}, volume={133}, ISSN={["0021-9606"]}, DOI={10.1063/1.3481087}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Moradi, Mahmoud and Babin, Volodymyr and Roland, Christopher and Sagui, Celeste}, year={2010}, month={Sep} } @article{babin_sagui_2010, title={Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water}, volume={132}, ISSN={["1089-7690"]}, DOI={10.1063/1.3355621}, number={10}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Babin, Volodymyr and Sagui, Celeste}, year={2010}, month={Mar} } @article{moradi_lee_babin_roland_sagui_2010, title={Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation}, volume={110}, number={15}, journal={International Journal of Quantum Chemistry}, author={Moradi, M. and Lee, J. G. and Babin, V. and Roland, C. and Sagui, C.}, year={2010}, pages={2865–2879} } @article{babin_karpusenka_moradi_roland_sagui_2009, title={Adaptively Biased Molecular Dynamics: An Umbrella Sampling Method With a Time-Dependent Potential}, volume={109}, ISSN={["1097-461X"]}, DOI={10.1002/qua.22413}, number={15}, journal={INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY}, author={Babin, Volodymyr and Karpusenka, Vadzim and Moradi, Mahmoud and Roland, Christopher and Sagui, Celeste}, year={2009}, month={Dec}, pages={3666–3678} } @article{moradi_babin_roland_darden_sagui_2009, title={Conformations and free energy landscapes of polyproline peptides}, volume={106}, ISSN={["0027-8424"]}, DOI={10.1073/pnas.0906500106}, number={49}, journal={PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA}, author={Moradi, Mahmoud and Babin, Volodymyr and Roland, Christopher and Darden, Thomas A. and Sagui, Celeste}, year={2009}, month={Dec}, pages={20746–20751} } @article{babin_roland_sagui_2008, title={Adaptively biased molecular dynamics for free energy calculations}, volume={128}, DOI={10.1063/1.2844595}, number={13}, journal={Journal of Chemical Physics}, author={Babin, V. and Roland, C. and Sagui, C.}, year={2008} } @article{lee_asciutto_babin_sagui_darden_roland_2006, title={Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations}, volume={110}, ISSN={["1520-5207"]}, DOI={10.1021/jp055809i}, number={5}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Lee, JG and Asciutto, E and Babin, V and Sagui, C and Darden, T and Roland, C}, year={2006}, month={Feb}, pages={2325–2331} } @article{babin_baucom_darden_sagui_2006, title={Molecular dynamics simulations of DNA with polarizable force fields: Convergence of an ideal B-DNA structure to the crystallographic structure}, volume={110}, ISSN={["1520-5207"]}, DOI={10.1021/jp061421r}, number={23}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Babin, Volodymyr and Baucom, Jason and Darden, Thomas A. and Sagui, Celeste}, year={2006}, month={Jun}, pages={11571–11581} } @article{babin_baucom_darden_sagui_2006, title={Molecular dynamics simulations of polarizable DNA in crystal environment}, volume={106}, ISSN={0020-7608 1097-461X}, url={http://dx.doi.org/10.1002/qua.21152}, DOI={10.1002/qua.21152}, number={15}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Babin, Volodymyr and Baucom, Jason and Darden, Thomas A. and Sagui, Celeste}, year={2006}, pages={3260–3269} } @article{babin_roland_darden_sagui_2006, title={The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections}, volume={125}, ISSN={["1089-7690"]}, DOI={10.1063/1.2393236}, number={20}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Babin, Volodymyr and Roland, Christopher and Darden, Thomas A. and Sagui, Celeste}, year={2006}, month={Nov} }