Publications
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2000. Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores. Proceedings of the Euradwaste 1999 conference. :390–393.
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2008. Self-assembly of the beta 2-microglobulin NHVTLSQ peptide using a coarse-grained protein model reveals beta-barrel species. J. Phys. Chem. B. 112:4410–4418.
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2008. Self-assembly of amyloid-forming peptides by molecular dynamics simulations. Front. Biosci.. 13:5681–5692.
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2018. Segmentation and the Entropic Elasticity of Modular Proteins. J Phys Chem Lett. 9:4707-4713.
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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1998. Symmetry and chirality in topoisomerase II-DNA crossover recognition. J. Mol. Biol.. 284:1289–1299.
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2013. Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J.. 32:728–741.
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2016. Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel. Structure. 24a:595–605.
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2016. Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel. Structure. 24a:595–605.
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2016. Salt-Excluding Artificial Water Channels Exhibiting Enhanced Dipolar Water and Proton Translocation. J. Am. Chem. Soc.. 138:5403–5409.
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2011. Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
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2011. Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
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2015. Role of Internal Water on Protein Thermal Stability: The Case of Homologous G Domains.. J. Phys. Chem. B. 119:8939–49.
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2011. On the reorientation and hydrogen-bond dynamics of Alcohols. J. Phys. Chem. B. 115:12173–12178.
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2011. Reorientation and Allied Dynamics in Water and Aqueous Solutions. Annu. Rev. Phys. Chem.. 62:395–416.
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2011. Reorientation and Allied Dynamics in Water and Aqueous Solutions. Annu. Rev. Phys. Chem.. 62:395–416.
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2015. Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent. J. Chem. Theo. Comput.. 11:5573–5577.
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2015. Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent. J. Chem. Theo. Comput.. 11:5573–5577.
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2011. Real Time Observation of Ultrafast Peptide Conformational Dynamics: Molecular Dynamics Simulation vs Infrared Experiment. J. Phys. Chem. B. 115:13084–13092.
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2011. Real Time Observation of Ultrafast Peptide Conformational Dynamics: Molecular Dynamics Simulation vs Infrared Experiment. J. Phys. Chem. B. 115:13084–13092.
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2012. Rate limit of protein elastic response is tether dependent. Proc. Natl. Acad. Sci. U.s.a.. 109:14416–14421.
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1995. Radiation-induced damages in single- and double-stranded DNA. Int. J. Radiat. Biol.. 67:169–76.