Published in Comput Phys Commun on October 01, 2013
Transition path sampling: throwing ropes over rough mountain passes, in the dark. Annu Rev Phys Chem (2001) 7.13
From transition paths to transition states and rate coefficients. J Chem Phys (2004) 2.27
Transition-path theory and path-finding algorithms for the study of rare events. Annu Rev Phys Chem (2010) 1.95
Long time dynamics of complex systems. Acc Chem Res (2002) 1.35
Illustration of transition path theory on a collection of simple examples. J Chem Phys (2006) 1.31
A computational study of water and CO migration sites and channels inside myoglobin. J Chem Theory Comput (2013) 0.95
"DFG-flip" in the insulin receptor kinase is facilitated by a helical intermediate state of the activation loop. Biophys J (2012) 1.01
A computational study of water and CO migration sites and channels inside myoglobin. J Chem Theory Comput (2013) 0.95
A model of peptide triazole entry inhibitor binding to HIV-1 gp120 and the mechanism of bridging sheet disruption. Biochemistry (2013) 0.90
All-atom models of the membrane-spanning domain of HIV-1 gp41 from metadynamics. Biophys J (2010) 0.90
Ligand escape pathways and (un)binding free energy calculations for the hexameric insulin-phenol complex. Biophys J (2008) 0.89
Strategies to enhance capillary formation inside biomaterials: a computational study. Tissue Eng (2007) 0.89
All-atom structural models for complexes of insulin-like growth factors IGF1 and IGF2 with their cognate receptor. J Mol Biol (2010) 0.84
All-atom structural models of insulin binding to the insulin receptor in the presence of a tandem hormone-binding element. Proteins (2013) 0.84
Spontaneous conformational changes in the E. coli GroEL subunit from all-atom molecular dynamics simulations. Biophys J (2007) 0.84
Mapping spatial relationships between residues in the ligand-binding domain of the 5-HT3 receptor using a molecular ruler. Biophys J (2010) 0.82
Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations. J Am Chem Soc (2015) 0.81
Arrested swelling of highly entangled polymer globules. Phys Rev Lett (2003) 0.80
Chemotaxis and random motility in unsteady chemoattractant fields: a computational study. J Theor Biol (2005) 0.79
Energetics and mechanism of the normal-to-amyloidogenic isomerization of β2-microglobulin: on-the-fly string method calculations. J Phys Chem B (2012) 0.79
Docking of insulin to a structurally equilibrated insulin receptor ectodomain. Proteins (2010) 0.79
Enhanced meta-analysis of acetylcholine binding protein structures reveals conformational signatures of agonism in nicotinic receptors. Protein Sci (2012) 0.79
Dynamics of lipids, cholesterol, and transmembrane α-helices from microsecond molecular dynamics simulations. J Phys Chem B (2014) 0.78
A mechanism by which binding of the broadly neutralizing antibody b12 unfolds the inner domain α1 helix in an engineered HIV-1 gp120. Proteins (2011) 0.77
Simulations of chemotaxis and random motility in 2D random porous domains. Bull Math Biol (2007) 0.77
Computational Evaluation of HIV-1 gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule CD4 Mimics. J Chem Inf Model (2016) 0.77
Covalent conjugation of a peptide triazole to HIV-1 gp120 enables intramolecular binding site occupancy. Biochemistry (2014) 0.75
Mechanical behavior of highly cross-linked polymer networks and its links to microscopic structure. Phys Rev E Stat Nonlin Soft Matter Phys (2009) 0.75
Kinetics of a polysoap collapse. J Chem Phys (2004) 0.75
Microvoid formation and strain hardening in highly cross-linked polymer networks. Phys Rev E Stat Nonlin Soft Matter Phys (2008) 0.75
Anomalous ductility in thermoset/thermoplastic polymer alloys. Phys Chem Chem Phys (2009) 0.75