2016
Lytic Inactivation of Human Immunodeficiency Virus by Dual Engagement of gp120 and gp41 Domains in the Virus Env Protein Trimer Journal Article
In: Biochemistry, vol. 55, no. 44, pp. 6100–6114, 2016.
Multiscale implementation of infinite-swap replica exchange molecular dynamics Journal Article
In: Proceedings of the National Academy of Sciences, vol. 113, no. 42, pp. 11744–11749, 2016.
In: Journal of Chemical Information and Modeling, vol. 56, no. 10, pp. 2069–2079, 2016.
Effect of intrinsic curvature and edge tension on the stability of binary mixed-membrane three-junctions Journal Article
In: The Journal of Chemical Physics, vol. 145, no. 7, pp. 074901, 2016.
Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation Journal Article
In: The European Physical Journal Special Topics, vol. 225, no. 8-9, pp. 1775–1783, 2016.
Aggregation of 12-Hydroxystearic Acid and Its Lithium Salt in Hexane: Molecular Dynamics Simulations Journal Article
In: The Journal of Physical Chemistry B, vol. 120, no. 29, pp. 7164–7173, 2016.
Kinetics of O2 Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics Journal Article
In: Journal of Chemical Theory and Computation, vol. 12, no. 6, pp. 2964–2972, 2016.
In: Polymer, vol. 90, pp. 249–255, 2016.
Impact of HIV-1 Membrane Cholesterol on Cell-Independent Lytic Inactivation and Cellular Infectivity Journal Article
In: Biochemistry, vol. 55, no. 3, pp. 447–458, 2016.
2015
Epoxy Polymer Networks with Improved Thermal and Mechanical Properties via Controlled Dispersion of Reactive Toughening Agents Journal Article
In: Macromolecules, vol. 48, no. 20, pp. 7495–7502, 2015.
Free Energy and Hidden Barriers of the β-Sheet Structure of Prion Protein Journal Article
In: Journal of Chemical Theory and Computation, vol. 11, no. 10, pp. 5024–5034, 2015.
Full Kinetics of CO Entry, Internal Diffusion, and Exit in Myoglobin from Transition-Path Theory Simulations Journal Article
In: Journal of the American Chemical Society, vol. 137, no. 8, pp. 3041–3050, 2015.
Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers Journal Article
In: Macromolecular Theory and Simulations, vol. 24, no. 3, pp. 260–270, 2015.
2014
Molecular Dynamics Simulation Study of Reactive Encapsulation of Solvent in Epoxy Curing Proceedings Article
In: Proceedings of the American Society for Composites - 29th Technical Conference, ASC 2014; 16th US-Japan Conference on Composite Materials; ASTM-D30 Meeting, DEStech Publications, 2014, ISBN: 9781605951249.
Mechanism of Multivalent Nanoparticle Encounter with HIV-1 for Potency Enhancement of Peptide Triazole Virus Inactivation Journal Article
In: Journal of Biological Chemistry, vol. 290, no. 1, pp. 529–543, 2014.
Dynamics of Lipids, Cholesterol, and Transmembrane α-Helices from Microsecond Molecular Dynamics Simulations Journal Article
In: The Journal of Physical Chemistry B, vol. 118, no. 47, pp. 13590–13600, 2014.
Crosslink network rearrangement via reactive encapsulation of solvent in epoxy curing: A combined molecular simulation and experimental study Journal Article
In: Polymer, vol. 55, no. 16, pp. 3859–3868, 2014.
Covalent Conjugation of a Peptide Triazole to HIV-1 gp120 Enables Intramolecular Binding Site Occupancy Journal Article
In: Biochemistry, vol. 53, no. 21, pp. 3403–3414, 2014.
In: Biochimica et Biophysica Acta (BBA) - Biomembranes, vol. 1838, no. 5, pp. 1396–1405, 2014.
Oxygen Pathways and Allostery in Monomeric Sarcosine Oxidase via Single-Sweep Free-Energy Reconstruction Journal Article
In: Journal of Chemical Theory and Computation, vol. 10, no. 7, pp. 2668–2676, 2014.
Toughened epoxy polymers via rearrangement of network topology Journal Article
In: Journal of Materials Chemistry A, vol. 2, no. 38, pp. 16071–16082, 2014.
2013
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration Journal Article
In: Entropy, vol. 16, no. 1, pp. 163–199, 2013.
Transition-path theory calculations on non-uniform meshes in two and three dimensions using finite elements Journal Article
In: Computer Physics Communications, vol. 184, no. 10, pp. 2310–2315, 2013.
Chimeric Cyanovirin-MPER Recombinantly Engineered Proteins Cause Cell-Free Virolysis of HIV-1 Journal Article
In: Antimicrobial Agents and Chemotherapy, vol. 57, no. 10, pp. 4743–4750, 2013.
A Model of Peptide Triazole Entry Inhibitor Binding to HIV-1 gp120 and the Mechanism of Bridging Sheet Disruption Journal Article
In: Biochemistry, vol. 52, no. 13, pp. 2245–2261, 2013.
All-atom structural models of insulin binding to the insulin receptor in the presence of a tandem hormone-binding element Journal Article
In: Proteins: Structure, Function, and Bioinformatics, vol. 81, no. 6, pp. 1017–1030, 2013.
A Computational Study of Water and CO Migration Sites and Channels Inside Myoglobin Journal Article
In: Journal of Chemical Theory and Computation, vol. 9, no. 2, pp. 1265–1271, 2013.
2012
On-the-fly free energy parameterization via temperature accelerated molecular dynamics Journal Article
In: Chemical Physics Letters, vol. 547, pp. 114–119, 2012.
Energetics and Mechanism of the Normal-to-Amyloidogenic Isomerization of β2-Microglobulin: On-the-Fly String Method Calculations Journal Article
In: The Journal of Physical Chemistry B, vol. 116, no. 31, pp. 9371–9375, 2012.
Structural Basis for Calmodulin as a Dynamic Calcium Sensor Journal Article
In: Structure, vol. 20, no. 5, pp. 911–923, 2012.
DFG-Flip in the Insulin Receptor Kinase Is Facilitated by a Helical Intermediate State of the Activation Loop Journal Article
In: Biophysical Journal, vol. 102, no. 8, pp. 1979–1987, 2012.
Enhanced meta-analysis of acetylcholine binding protein structures reveals conformational signatures of agonism in nicotinic receptors Journal Article
In: Protein Science, vol. 21, no. 3, pp. 307–317, 2012.
2011
A mechanism by which binding of the broadly neutralizing antibody b12 unfolds the inner domain α1 helix in an engineered HIV-1 gp120 Journal Article
In: Proteins: Structure, Function, and Bioinformatics, vol. 79, no. 2, pp. 537–546, 2011.
2010
All-Atom Models of the Membrane-Spanning Domain of HIV-1 gp41 from Metadynamics Journal Article
In: Biophysical Journal, vol. 99, no. 10, pp. 3438–3444, 2010.
All-Atom Structural Models for Complexes of Insulin-Like Growth Factors IGF1 and IGF2 with Their Cognate Receptor Journal Article
In: Journal of Molecular Biology, vol. 400, no. 3, pp. 645–658, 2010.
Mapping Spatial Relationships between Residues in the Ligand-Binding Domain of the 5-HT3 Receptor Using a Molecular Ruler Journal Article
In: Biophysical Journal, vol. 98, no. 9, pp. 1847–1855, 2010.
Slip-stick fracture and toughness enhancement in thermoset/thermoplastic polymer alloys under shear Journal Article
In: EPL (Europhysics Letters), vol. 90, no. 2, pp. 26003, 2010.
Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics Journal Article
In: Proceedings of the National Academy of Sciences, vol. 107, no. 11, pp. 4961–4966, 2010.
Modeling of crystal nucleation and growth in athermal polymers: Self-assembly of layered nano-morphologies Journal Article
In: Soft Matter, vol. 6, no. 10, pp. 2160, 2010.
Docking of insulin to a structurally equilibrated insulin receptor ectodomain Journal Article
In: Proteins: Structure, Function, and Bioinformatics, pp. NA–NA, 2010.
2009
Anomalous ductility in thermoset/thermoplastic polymer alloys: An explanation based on overlap concentration and cavity growth Journal Article
In: EPL (Europhysics Letters), vol. 88, no. 5, pp. 56001, 2009.
Mechanical behavior of highly cross-linked polymer networks and its links to microscopic structure Journal Article
In: Physical Review E, vol. 79, no. 6, 2009.
Anomalous ductility in thermoset/thermoplastic polymer alloys Journal Article
In: Physical Chemistry Chemical Physics, vol. 11, no. 12, pp. 2113, 2009.
2008
Microvoid formation and strain hardening in highly cross-linked polymer networks Journal Article
In: Physical Review E, vol. 78, no. 5, pp. 050801(R), 2008.
Ligand Escape Pathways and (Un)Binding Free Energy Calculations for the Hexameric Insulin-Phenol Complex Journal Article
In: Biophysical Journal, vol. 95, no. 9, pp. 4193–4204, 2008.
2007
Spontaneous Conformational Changes in the E. coli GroEL Subunit from All-Atom Molecular Dynamics Simulations Journal Article
In: Biophysical Journal, vol. 93, no. 6, pp. 1906–1916, 2007.
Strategies to Enhance Capillary Formation Inside Biomaterials: A Computational Study Journal Article
In: Tissue Engineering, vol. 13, no. 8, pp. 2073–2086, 2007.
The effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load Journal Article
In: Molecular Simulation, vol. 33, no. 4-5, pp. 421–427, 2007.
Simulations of Chemotaxis and Random Motility in 2D Random Porous Domains Journal Article
In: Bulletin of Mathematical Biology, vol. 69, no. 2, pp. 747–764, 2007.
2006
Diffusion/Reaction in Confined Polymer Chains Journal Article
In: Macromolecules, vol. 39, no. 10, pp. 3655–3663, 2006.