Publications
] .
2003. Local structure in nematic and isotropic liquid crystals. J. Chem. Phys.. 119:1214–1222.
.
2007. Locating the active sites of enzymes using mechanical properties. Proteins: Struct., Funct., Bioinf.. 67:350–359.
.
1995. LONG TIMESTEP DYNAMICS OF PEPTIDES BY THE DYNAMICS DRIVER APPROACH. Proteins-structure Function and Genetics. 21:282–302.
.
1998. The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
.
2010. Low molecular weight oligomers of amyloid peptides display beta-barrel conformations: A replica exchange molecular dynamics study in explicit solvent. J. Chem. Phys.. 132:165103.
.
2010. Modeling the early stage of DNA sequence recognition within RecA nucleoprotein filaments. Nucleic Acids Res.. 38:6313–6323.
.
2009. Modeling the Mechanical Response of Proteins to Anisotropic Deformation. Chemphyschem. 10:115–118.
.
2014. Molecular simulations and visualization: introduction and overview. Faraday Discuss.. 169:9–22.
.
2005. Molecular tuning of fast gating in pentameric ligand-gated ion channels. Proc. Natl. Acad. Sci. U.s.a.. 102:18207–18212.
.
2013. Moving through the gate in ATP-activated P2X receptors. Trends Biochem. Sci.. 38:20–29.
.
2010. Multi-resolution approach for interactively locating functionally linked ion binding sites by steering small molecules into electrostatic potential maps using a haptic device. Pac. Symp. Biocomput.. :205–215.
.
2000. M3+ lanthanide cation solvation by acetonitrile: The role of cation size, counterions, and polarization effects investigated by molecular dynamics and quantum mechanical simulations. J. Phys. Chem. A. 104:7659–7671.
.
2012. Magnitude and molecular origin of water slowdown next to a protein. J. Am. Chem. Soc.. 134:4116–4119.
.
2018. The major β-catenin/E-cadherin junctional binding site is a primary molecular mechano-transductor of differentiation .. Elife. 7
.
2013. MANHaptic: A Haptic Adaptive Method for Precise Manipulation, Assembly \and Navigation. International Journal on Human Machine Interaction. 1:60–67.
.
2006. Mapping a Homopolymer onto a Model Fluid. J. Chem. Phys.. 125:064906.
.
1982. Mathematical modelling of endoglucanase-catalysed hydrolysis of a linear polysaccharide. Mol. Biol.. 16:499–510.
.
1984. Mathematical models of depolymerization of amylose by alpha-amylases. Biopolymers. 23:1735–1756.
.
2009. Mean field and the confined single homopolymer. Mol. Phys.. 107:1303–1312.
.
2018. Mechanical variations in proteins with large-scale motions highlight the formation of structural locks. Journal of Structural Biology.
.
2017. Mechanics of Protein Adaptation to High Temperatures. J Phys Chem Lett. 8:5884-5890.
.
2000. A mechanism for RecA-promoted sequence homology recognition and strand exchange between single-stranded DNA and duplex DNA, via triple-helical intermediates. J. Biomol. Struct. Dyn.. :147–153.
.
1991. Mechanism of the rearrangement of the bicyclo [4.2. 0] octan system to the bicyclo [3.2. 1] octan system. Tetrahedron. 47:229–238.
.
2013. Mechanisms of acceleration and retardation of water dynamics by ions. J. Am. Chem. Soc.. 135:11824–11831.
.
2021. Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations.. Front Chem. 9:650651.