@article{tran_pan_tran_roland_sagui_2021, title={The F19W mutation reduces the binding affinity of the transmembrane A beta(11-40) trimer to the membrane bilayer}, volume={11}, ISBN={2046-2069}, DOI={10.1039/d0ra08837d}, number={5}, journal={RSC ADVANCES}, author={Tran, Thanh Thuy and Pan, Feng and Tran, Linh and Roland, Christopher and Sagui, Celeste}, year={2021}, pages={2664–2676} }
 @article{zhang_fakharzadeh_pan_roland_sagui_2020, title={Atypical structures of GAA/TTC trinucleotide repeats underlying Friedreich's ataxia: DNA triplexes and RNA/DNA hybrids}, volume={48}, ISBN={1362-4962}, DOI={10.1093/nar/gkaa665}, number={17}, journal={NUCLEIC ACIDS RESEARCH}, author={Zhang, Jiahui and Fakharzadeh, Ashkan and Pan, Feng and Roland, Christopher and Sagui, Celeste}, year={2020}, pages={9899–9917} }
 @article{pan_zhang_man_roland_sagui_2018, title={E-motif formed by extrahelical cytosine bases in DNA homoduplexes of trinucleotide and hexanucleotide repeats}, volume={46}, DOI={10.1093/nar/gkx1186}, number={2}, journal={Nucleic Acids Research}, author={Pan, F. and Zhang, Y. and Man, V. H. and Roland, C. and Sagui, C.}, year={2018}, pages={942–955} }
 @article{zhang_roland_sagui_2018, title={Structural and dynamical characterization of DNA and RNA quadruplexes obtained from the GGGGCC and GGGCCT hexanucleotide repeats associated with C9FTD/ALS and SCA36 diseases}, volume={9}, DOI={10.1021/acschemneuro.7b00476}, number={5}, journal={ACS Chemical Neuroscience}, author={Zhang, Y. and Roland, C. and Sagui, C.}, year={2018}, pages={1104–1117} }
 @article{pan_man_roland_sagui_2018, title={Structure and dynamics of DNA and RNA double helices obtained from the CCG and GGC trinucleotide repeats}, volume={122}, DOI={10.1021/acs.jpcb.8b01658}, number={16}, journal={Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical}, author={Pan, F. and Man, V. H. and Roland, C. and Sagui, C.}, year={2018}, pages={4491–4512} }
 @article{zhang_roland_sagui_2017, title={Structure and dynamics of DNA and RNA double helices obtained from the GGGGCC and CCCCGG hexanucleotide repeats that are the hallmark of C9FTD/ALS diseases}, volume={8}, DOI={10.1021/acschemneuro.6b00348}, number={3}, journal={ACS Chemical Neuroscience}, author={Zhang, Y. and Roland, C. and Sagui, C.}, year={2017}, pages={578–591} }
 @article{pan_man_roland_sagui_2017, title={Structure and dynamics of DNA and RNA double helices of CAG and GAC trinucleotide repeats}, volume={113}, DOI={10.1016/j.bpj.2017.05.041}, number={1}, journal={Biophysical Journal}, author={Pan, F. and Man, V. H. and Roland, C. and Sagui, C.}, year={2017}, pages={19–36} }
 @article{zhang_man_roland_sagui_2016, title={Amyloid properties of asparagine and glutamine in prion-like proteins}, volume={7}, DOI={10.1021/acschemneuro.5b00337}, number={5}, journal={ACS Chemical Neuroscience}, author={Zhang, Y. and Man, V. H. and Roland, C. and Sagui, C.}, year={2016}, pages={576–587} }
 @article{man_pan_sagui_roland_2016, title={Comparative melting and healing of B-DNA and Z-DNA by an infrared laser pulse}, volume={144}, DOI={10.1063/1.4945340}, number={14}, journal={Journal of Chemical Physics}, author={Man, V. H. and Pan, F. and Sagui, C. and Roland, C.}, year={2016} }
 @article{zhang_hoang man_roland_sagui_2016, title={Contrasting Roles of Asparagine and Glutamine in the Aggregation of Prion-Like Proteins}, volume={110}, ISSN={0006-3495}, url={http://dx.doi.org/10.1016/J.BPJ.2015.11.1191}, DOI={10.1016/J.BPJ.2015.11.1191}, number={3}, journal={Biophysical Journal}, publisher={Elsevier BV}, author={Zhang, Yuan and Hoang Man, Viet and Roland, Christopher and Sagui, Celeste}, year={2016}, month={Feb}, pages={214a–215a} }
 @article{man_van-oanh_derreumaux_li_roland_sagui_nguyen_2016, title={Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses}, volume={18}, DOI={10.1039/c5cp07711g}, number={17}, journal={Physical Chemistry Chemical Physics}, author={Man, V. H. and Van-Oanh, N. T. and Derreumaux, P. and Li, M. S. and Roland, C. and Sagui, C. and Nguyen, P. H.}, year={2016}, pages={11951–11958} }
 @article{pan_man_roland_sagui_2016, title={Stability and Ion Distributions Around Left- and Right-Handed DNA and RNA Duplexes: A Comparative Study}, volume={110}, ISSN={0006-3495}, url={http://dx.doi.org/10.1016/J.BPJ.2015.11.2197}, DOI={10.1016/J.BPJ.2015.11.2197}, number={3}, journal={Biophysical Journal}, publisher={Elsevier BV}, author={Pan, Feng and Man, Viet H. and Roland, Christopher and Sagui, Celeste}, year={2016}, month={Feb}, pages={407a} }
 @article{man_roland_sagui_2016, title={Structural Determinants of Polyqlutamine Protofibrils and Crystallites}, volume={110}, ISSN={0006-3495}, url={http://dx.doi.org/10.1016/J.BPJ.2015.11.1192}, DOI={10.1016/J.BPJ.2015.11.1192}, number={3}, journal={Biophysical Journal}, publisher={Elsevier BV}, author={Man, Viet H. and Roland, Christopher and Sagui, Celeste}, year={2016}, month={Feb}, pages={215a} }
 @inproceedings{moradi_sagui_roland_2015, title={Calculating transition and reaction rates with nonequilibrium work measurements}, volume={640}, DOI={10.1088/1742-6596/640/1/012014}, booktitle={Xxvi iupap conference on computational physics (ccp2014)}, author={Moradi, M. and Sagui, C. and Roland, C.}, year={2015} }
 @article{viet_derreumaux_li_roland_sagui_nguyen_2015, title={Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study}, volume={143}, DOI={10.1063/1.4933207}, number={15}, journal={Journal of Chemical Physics}, author={Viet, M. H. and Derreumaux, P. and Li, M. S. and Roland, C. and Sagui, C. and Nguyen, P. H.}, year={2015} }
 @article{viet_truong_derreumaux_li_roland_sagui_nguyen_2015, title={Picosecond melting of peptide nanotubes using an infrared laser: A nonequilibrium simulation study}, volume={17}, DOI={10.1039/c5cp04401d}, number={41}, journal={Physical Chemistry Chemical Physics}, author={Viet, M. H. and Truong, P. M. and Derreumaux, P. and Li, M. S. and Roland, C. and Sagui, C. and Nguyen, P. H.}, year={2015}, pages={27275–27280} }
 @article{zhang_sagui_2015, title={Secondary structure assignment for conformationally irregular peptides: Comparison between DSSP, STRIDE and KAKSI}, volume={55}, DOI={10.1016/j.jmgm.2014.10.005}, journal={Journal of Molecular Graphics & Modelling}, author={Zhang, Y. and Sagui, C.}, year={2015}, pages={72–84} }
 @article{man_roland_sagui_2015, title={Structural determinants of polyglutamine protofibrils and crystallites}, volume={6}, DOI={10.1021/cn500358g}, number={4}, journal={ACS Chemical Neuroscience}, author={Man, V. H. and Roland, C. and Sagui, C.}, year={2015}, pages={632–645} }
 @inproceedings{moradi_babin_roland_sagui_2015, title={The adaptively biased molecular dynamics method revisited: New capabilities and an application}, volume={640}, DOI={10.1088/1742-6596/640/1/012020}, booktitle={Xxvi iupap conference on computational physics (ccp2014)}, author={Moradi, M. and Babin, V. and Roland, C. and Sagui, C.}, year={2015} }
 @misc{cisneros_karttunen_ren_sagui_2014, title={Classical electrostatics for biomolecular simulations}, volume={114}, DOI={10.1021/cr300461d}, number={1}, journal={Chemical Reviews}, author={Cisneros, G. A. and Karttunen, M. and Ren, P. Y. and Sagui, C.}, year={2014}, pages={779–814} }
 @article{cisneros_karttunen_ren_sagui_2014, title={Correction to Classical Electrostatics for Biomolecular Simulations}, volume={114}, ISSN={0009-2665 1520-6890}, url={http://dx.doi.org/10.1021/CR500124K}, DOI={10.1021/CR500124K}, number={9}, journal={Chemical Reviews}, publisher={American Chemical Society (ACS)}, author={Cisneros, G. Andrés and Karttunen, Mikko and Ren, Pengyu and Sagui, Celeste}, year={2014}, month={Apr}, pages={5116–5116} }
 @article{moradi_sagui_roland_2014, title={Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities}, volume={140}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.4861055}, DOI={10.1063/1.4861055}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Moradi, Mahmoud and Sagui, Celeste and Roland, Christopher}, year={2014}, month={Jan}, pages={034114} }
 @article{moradi_sagui_roland_2014, title={Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities (vol 140, 034114, 2014)}, volume={140}, DOI={10.1063/1.4865580}, number={6}, journal={Journal of Chemical Physics}, author={Moradi, M. and Sagui, C. and Roland, C.}, year={2014} }
 @article{moradi_sagui_roland_2014, title={Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates}, volume={140}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.4861056}, DOI={10.1063/1.4861056}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Moradi, Mahmoud and Sagui, Celeste and Roland, Christopher}, year={2014}, month={Jan}, pages={034115} }
 @article{moradi_sagui_roland_2014, title={Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates (vol 140, 034115, 2014)}, volume={140}, DOI={10.1063/1.4865582}, number={6}, journal={Journal of Chemical Physics}, author={Moradi, M. and Sagui, C. and Roland, C.}, year={2014} }
 @article{pan_roland_sagui_2014, title={Ion distributions around left- and right-handed DNA and RNA duplexes: A comparative study}, volume={42}, DOI={10.1093/nar/gku1107}, number={22}, journal={Nucleic Acids Research}, author={Pan, F. and Roland, C. and Sagui, C.}, year={2014}, pages={13981–13996} }
 @article{zhang_sagui_2014, title={The gp41(659-671) HIV-1 antibody epitope: A structurally challenging small peptide}, volume={118}, DOI={10.1021/jp409355r}, number={1}, journal={Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical}, author={Zhang, Y. and Sagui, C.}, year={2014}, pages={69–80} }
 @article{babin_wang_rose_sagui_2013, title={Binding polymorphism in the DNA bound state of the Pdx1 Homeodomain}, volume={9}, DOI={10.1371/journal.pcbi.1003160}, number={8}, journal={PLoS Computational Biology}, author={Babin, V. and Wang, D. L. and Rose, R. B. and Sagui, C.}, year={2013} }
 @article{moradi_babin_roland_sagui_2013, title={Reaction path ensemble of the B-Z-DNA transition: A comprehensive atomistic study}, volume={41}, DOI={10.1093/nar/gks1003}, number={1}, journal={Nucleic Acids Research}, author={Moradi, M. and Babin, V. and Roland, C. and Sagui, C.}, year={2013}, pages={33–43} }
 @article{moradi_babin_sagui_roland_2011, title={A Statistical analysis of the PPII propensity of amino acid guests in proline-rich peptides}, volume={100}, DOI={10.1016/j.bpj.2010.12.3742}, number={4}, journal={Biophysical Journal}, author={Moradi, M. and Babin, V. and Sagui, C. and Roland, C.}, year={2011}, pages={1083–1093} }
 @article{moradi_sagui_roland_2011, title={Calculating relative transition rates with driven nonequilibrium simulations}, volume={518}, DOI={10.1016/j.cplett.2011.10.054}, journal={Chemical Physics Letters}, author={Moradi, M. and Sagui, C. and Roland, C.}, year={2011}, pages={109–113} }
 @article{moradi_babin_sagui_roland_2011, title={PPII Propensity of Multiple-Guest Amino Acids in a Proline-Rich Environment}, volume={115}, ISSN={1520-6106 1520-5207}, url={http://dx.doi.org/10.1021/jp203874f}, DOI={10.1021/jp203874f}, number={26}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Moradi, Mahmoud and Babin, Volodymyr and Sagui, Celeste and Roland, Christopher}, year={2011}, month={Jul}, pages={8645–8656} }
 @article{babin_roland_sagui_2011, title={The alpha-sheet: A missing-in-action secondary structure?}, volume={79}, DOI={10.1002/prot.22935}, number={3}, journal={Proteins}, author={Babin, V. and Roland, C. and Sagui, C.}, year={2011}, pages={937–946} }
 @article{moradi_babin_roland_saguia_2010, title={A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers}, volume={133}, DOI={10.1063/1.3481087}, number={12}, journal={Journal of Chemical Physics}, author={Moradi, M. and Babin, V. and Roland, C. and Saguia, C.}, year={2010} }
 @article{babin_sagui_2010, title={Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water}, volume={132}, DOI={10.1063/1.3355621}, number={10}, journal={Journal of Chemical Physics}, author={Babin, V. and Sagui, C.}, year={2010} }
 @article{lee_sagui_roland_2010, title={Dimerization free energy of vancomycin-group antibiotics and the cooperative effect: A density functional approach}, volume={110}, ISSN={0020-7608}, url={http://dx.doi.org/10.1002/qua.22926}, DOI={10.1002/qua.22926}, number={15}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Lee, Jung-Goo and Sagui, Celeste and Roland, Christopher}, year={2010}, month={Sep}, pages={2894–2902} }
 @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}, ISSN={0020-7608}, url={http://dx.doi.org/10.1002/qua.22875}, DOI={10.1002/qua.22875}, number={15}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Moradi, Mahmoud and Lee, Jung-Goo and Babin, Volodymyr and Roland, Christopher and Sagui, Celeste}, year={2010}, month={Aug}, pages={2865–2879} }
 @inproceedings{babin_karpusenka_moradi_roland_sagui_2009, title={Adaptively biased molecular dynamics: An umbrella sampling method with a time-dependent potential}, volume={109}, DOI={10.1002/qua.22413}, number={15}, booktitle={International Journal of Quantum Chemistry}, author={Babin, V. and Karpusenka, V. and Moradi, M. and Roland, C. and Sagui, C.}, year={2009}, pages={3666–3678} }
 @article{moradi_babin_roland_darden_sagui_2009, title={Conformations and free energy landscapes of polyproline peptides}, volume={106}, DOI={10.1073/pnas.0906500106}, number={49}, journal={Proceedings of the National Academy of Sciences of the United States of America}, author={Moradi, M. and Babin, V. and Roland, C. and Darden, T. A. and Sagui, C.}, year={2009}, 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{luo_qian_sagui_roland_2008, title={Amino acid adsorption on the Si(100) surface: The case of glycine}, volume={112}, DOI={10.1021/jp0775193}, number={7}, journal={Journal of Physical Chemistry. C}, author={Luo, X. and Qian, G. F. and Sagui, C. and Roland, C.}, year={2008}, pages={2640–2648} }
 @misc{karttunen_rottler_vattulainen_sagui_2008, title={Electrostatics in biomolecular simulations: Where are we now and where are we heading?}, volume={60}, DOI={10.1016/s1063-5823(08)00002-1}, journal={Computational modeling of membrane bilayers}, author={Karttunen, M. and Rottler, J. and Vattulainen, I. and Sagui, C.}, year={2008}, pages={49–89} }
 @article{odbadrakh_luo_lee_sagui_roland_2007, title={Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces}, volume={111}, DOI={10.1021/jp073042j}, number={34}, journal={Journal of Physical Chemistry. C}, author={Odbadrakh, K. and Luo, X. and Lee, J. G. and Sagui, C. and Roland, C.}, year={2007}, pages={12760–12767} }
 @article{lee_asciutto_babin_sagui_darden_roland_2006, title={Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations}, volume={110}, DOI={10.1021/jp055809i}, number={5}, journal={Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical}, author={Lee, J. G. and Asciutto, E. and Babin, V. and Sagui, C. and Darden, T. and Roland, C.}, year={2006}, 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}, DOI={10.1021/jp061421r}, number={23}, journal={Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical}, author={Babin, V. and Baucom, J. and Darden, T. A. and Sagui, C.}, year={2006}, 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}, DOI={10.1063/1.2393236}, number={20}, journal={Journal of Chemical Physics}, author={Babin, V. and Roland, C. and Darden, T. A. and Sagui, C.}, year={2006} }
 @article{asciutto_sagui_2005, title={Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions}, volume={109}, DOI={10.1021/jp053428z}, number={34}, journal={Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory}, author={Asciutto, E. and Sagui, C.}, year={2005}, pages={7682–7687} }
 @article{sagui_asciutto_roland_2005, title={New and exotic self-organized patterns for modulated nanoscale systems}, volume={5}, DOI={10.1021/nl048224t}, number={2}, journal={Nano Letters}, author={Sagui, C. and Asciutto, E. and Roland, C.}, year={2005}, pages={389–395} }
 @article{lee_sagui_roland_2005, title={Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogues}, volume={109}, DOI={10.1021/jp0548117}, number={43}, journal={Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical}, author={Lee, J. G. and Sagui, C. and Roland, C.}, year={2005}, pages={20588–20596} }
 @article{asciutto_roland_sagui_2005, title={Self-assembled patterns and strain-induced instabilities for modulated systems}, volume={72}, DOI={10.1103/physreve.72.021504}, number={2}, journal={Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics}, author={Asciutto, E. and Roland, C. and Sagui, C.}, year={2005} }
 @article{herce_perera_darden_sagui_2005, title={Surface solvation for an ion in a water cluster}, volume={122}, DOI={10.1063/1.1829635}, number={2}, journal={Journal of Chemical Physics}, author={Herce, D. H. and Perera, L. and Darden, T. A. and Sagui, C.}, year={2005} }
 @article{sagui_pomorski_darden_roland_2004, title={Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations}, volume={120}, DOI={10.1063/1.1644800}, number={9}, journal={Journal of Chemical Physics}, author={Sagui, C. and Pomorski, P. and Darden, T. A. and Roland, C.}, year={2004}, pages={4530–4544} }
 @article{lee_sagui_roland_2004, title={First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini}, volume={126}, DOI={10.1021/ja048645c}, number={27}, journal={Journal of the American Chemical Society}, author={Lee, J. G. and Sagui, C. and Roland, C.}, year={2004}, pages={8384–8385} }
 @article{baucom_transue_fuentes-cabrera_krahn_darden_sagui_2004, title={Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fields}, volume={121}, DOI={10.1063/1.1788631}, number={14}, journal={Journal of Chemical Physics}, author={Baucom, J. and Transue, T. and Fuentes-Cabrera, M. and Krahn, J. M. and Darden, T. A. and Sagui, C.}, year={2004}, pages={6998–7008} }
 @article{sagui_pedersen_darden_2004, title={Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations}, volume={120}, DOI={10.1063/1.1630791}, number={1}, journal={Journal of Chemical Physics}, author={Sagui, C. and Pedersen, L. G. and Darden, T. A.}, year={2004}, pages={73–87} }
 @article{herce_darden_sagui_2003, title={Calculation of ionic charging free energies in simulation systems with atomic charges, dipoles, and quadrupoles}, volume={119}, DOI={10.1063/1.1609191}, number={15}, journal={Journal of Chemical Physics}, author={Herce, H. D. and Darden, T. and Sagui, C.}, year={2003}, pages={7621–7632} }
 @article{somoza_sagui_roland_2001, title={Liquid-crystal phases of capped carbon nanotubes - art. no.081403}, volume={6308}, DOI={10.1103/physrevb.63.081403}, number={8}, journal={Physical Review. B, Condensed Matter and Materials Physics}, author={Somoza, A. M. and Sagui, C. and Roland, C.}, year={2001}, pages={1403} }