Published in J Am Chem Soc on February 09, 2007
Recent advances in implicit solvent-based methods for biomolecular simulations. Curr Opin Struct Biol (2008) 2.20
Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules. J Chem Theory Comput (2009) 1.23
Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach. J Chem Phys (2009) 1.22
Improved Generalized Born Solvent Model Parameters for Protein Simulations. J Chem Theory Comput (2013) 1.14
Residual structures, conformational fluctuations, and electrostatic interactions in the synergistic folding of two intrinsically disordered proteins. PLoS Comput Biol (2012) 1.08
Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation. J Chem Theory Comput (2011) 1.04
An improved coarse-grained model of solvation and the hydrophobic effect. J Chem Phys (2011) 1.02
Intrinsically disordered proteins in a physics-based world. Int J Mol Sci (2010) 0.97
Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation. J Chem Theory Comput (2013) 0.88
Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation. J Chem Phys (2013) 0.84
LS-VISM: A software package for analysis of biomolecular solvation. J Comput Chem (2015) 0.82
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Solute-Solvent Energetics Based on Proximal Distribution Functions. J Phys Chem B (2016) 0.76
A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics. J Chem Phys (2015) 0.76
Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations. J Chem Phys (2016) 0.75
Using interpolation for fast and accurate calculation of ion-ion interactions. J Phys Chem B (2014) 0.75
Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria. J Comput Chem (2017) 0.75
Probing solvation decay length in order to characterize hydrophobicity-induced bead-bead attractive interactions in polymer chains. J Mol Model (2010) 0.75
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Generalized born model with a simple smoothing function. J Comput Chem (2003) 4.36
On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy. J Am Chem Soc (2003) 2.65
Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field. J Am Chem Soc (2006) 2.59
Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms. Proc Natl Acad Sci U S A (2006) 2.56
Temperature and length scale dependence of hydrophobic effects and their possible implications for protein folding. Proc Natl Acad Sci U S A (2000) 2.20
Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models. Phys Rev Lett (2006) 2.20
Molecular theory of hydrophobic effects: "She is too mean to have her name repeated.". Annu Rev Phys Chem (2002) 1.83
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations. J Comput Chem (2004) 17.97
Improved treatment of the protein backbone in empirical force fields. J Am Chem Soc (2004) 5.96
MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology. J Mol Graph Model (2004) 5.50
Recent advances in the development and application of implicit solvent models in biomolecule simulations. Curr Opin Struct Biol (2004) 4.46
Generalized born model with a simple smoothing function. J Comput Chem (2003) 4.36
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures. J Comput Chem (2004) 3.83
New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations. J Comput Chem (2003) 3.81
Dynamic reorganization of the functionally active ribosome explored by normal mode analysis and cryo-electron microscopy. Proc Natl Acad Sci U S A (2003) 3.64
Comparative study of several algorithms for flexible ligand docking. J Comput Aided Mol Des (2003) 3.29
Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm. J Comput Chem (2003) 3.27
Structure of the E. coli protein-conducting channel bound to a translating ribosome. Nature (2005) 3.10
An implicit membrane generalized born theory for the study of structure, stability, and interactions of membrane proteins. Biophys J (2003) 2.91
The origins of asymmetry in the folding transition states of protein L and protein G. Protein Sci (2002) 2.81
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations. J Comput Chem (2004) 2.80
CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J Comput Chem (2004) 2.79
Normal mode based flexible fitting of high-resolution structure into low-resolution experimental data from cryo-EM. J Struct Biol (2004) 2.78
Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field. J Am Chem Soc (2006) 2.59
Constant-pH molecular dynamics using continuous titration coordinates. Proteins (2004) 2.52
Correlated motion and the effect of distal mutations in dihydrofolate reductase. Proc Natl Acad Sci U S A (2003) 2.50
VIPERdb: a relational database for structural virology. Nucleic Acids Res (2006) 2.46
Constant pH molecular dynamics with proton tautomerism. Biophys J (2005) 2.44
Assessing scoring functions for protein-ligand interactions. J Med Chem (2004) 2.41
VIPERdb2: an enhanced and web API enabled relational database for structural virology. Nucleic Acids Res (2008) 2.38
The mechanism and pathway of pH induced swelling in cowpea chlorotic mottle virus. J Mol Biol (2002) 2.24
Symmetry, form, and shape: guiding principles for robustness in macromolecular machines. Annu Rev Biophys Biomol Struct (2006) 2.24
Large-scale allosteric conformational transitions of adenylate kinase appear to involve a population-shift mechanism. Proc Natl Acad Sci U S A (2007) 2.24
Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. Nat Rev Drug Discov (2009) 2.23
Recent advances in implicit solvent-based methods for biomolecular simulations. Curr Opin Struct Biol (2008) 2.20
Flexible multi-scale fitting of atomic structures into low-resolution electron density maps with elastic network normal mode analysis. J Mol Biol (2004) 2.19
The structural basis for biphasic kinetics in the folding of the WW domain from a formin-binding protein: lessons for protein design? Proc Natl Acad Sci U S A (2003) 2.05
Ribosome assembly factors prevent premature translation initiation by 40S assembly intermediates. Science (2011) 2.01
Implicit solvation based on generalized Born theory in different dielectric environments. J Chem Phys (2004) 2.00
Exploring global distortions of biological macromolecules and assemblies from low-resolution structural information and elastic network theory. J Mol Biol (2002) 1.98
Toward the accurate first-principles prediction of ionization equilibria in proteins. Biochemistry (2006) 1.88
A modified TIP3P water potential for simulation with Ewald summation. J Chem Phys (2004) 1.86
Can molecular dynamics simulations provide high-resolution refinement of protein structure? Proteins (2007) 1.83
Selectivity in K+ channels is due to topological control of the permeant ion's coordinated state. Proc Natl Acad Sci U S A (2007) 1.82
Diversity and identity of mechanical properties of icosahedral viral capsids studied with elastic network normal mode analysis. J Mol Biol (2005) 1.81
Improved Gō-like models demonstrate the robustness of protein folding mechanisms towards non-native interactions. J Mol Biol (2003) 1.76
Probing the folding free energy landscape of the Src-SH3 protein domain. Proc Natl Acad Sci U S A (2002) 1.68
Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations. Proc Natl Acad Sci U S A (2005) 1.66
Albumin binding to FcRn: distinct from the FcRn-IgG interaction. Biochemistry (2006) 1.57
Deciphering the kinetic mechanism of spontaneous self-assembly of icosahedral capsids. Nano Lett (2007) 1.56
Insights from coarse-grained Gō models for protein folding and dynamics. Int J Mol Sci (2009) 1.52
Identifying native-like protein structures using physics-based potentials. J Comput Chem (2002) 1.51
Application of torsion angle molecular dynamics for efficient sampling of protein conformations. J Comput Chem (2005) 1.48
Linking folding with aggregation in Alzheimer's beta-amyloid peptides. Proc Natl Acad Sci U S A (2007) 1.42
The coupling of structural fluctuations to hydride transfer in dihydrofolate reductase. Proteins (2004) 1.37
The effects of ionic strength on protein stability: the cold shock protein family. J Mol Biol (2002) 1.34
Model-free analysis of protein dynamics: assessment of accuracy and model selection protocols based on molecular dynamics simulation. J Biomol NMR (2004) 1.32
Evolution and physics in comparative protein structure modeling. Acc Chem Res (2002) 1.29
Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions. J Chem Phys (2005) 1.27
Ribosome motions modulate electrostatic properties. Biopolymers (2004) 1.27
Molecular evolution of affinity and flexibility in the immune system. Proc Natl Acad Sci U S A (2007) 1.26
Antibody evolution constrains conformational heterogeneity by tailoring protein dynamics. Proc Natl Acad Sci U S A (2006) 1.26
Lambda-dynamics free energy simulation methods. J Comput Chem (2009) 1.25
Implicit modeling of nonpolar solvation for simulating protein folding and conformational transitions. Phys Chem Chem Phys (2007) 1.25
Membrane assembly of simple helix homo-oligomers studied via molecular dynamics simulations. Biophys J (2006) 1.23
MATCH: an atom-typing toolset for molecular mechanics force fields. J Comput Chem (2011) 1.22
Exploring Flory's isolated-pair hypothesis: statistical mechanics of helix-coil transitions in polyalanine and the C-peptide from RNase A. Proc Natl Acad Sci U S A (2003) 1.21
Coiled coils at the edge of configurational heterogeneity. Structural analyses of parallel and antiparallel homotetrameric coiled coils reveal configurational sensitivity to a single solvent-exposed amino acid substitution. Biochemistry (2006) 1.21
De novo folding of membrane proteins: an exploration of the structure and NMR properties of the fd coat protein. J Mol Biol (2004) 1.21
A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model. J Chem Phys (2005) 1.21
Integrating folding kinetics and protein function: biphasic kinetics and dual binding specificity in a WW domain. Proc Natl Acad Sci U S A (2004) 1.21
Invariant polymorphism in virus capsid assembly. J Am Chem Soc (2009) 1.20
Peptide and protein folding and conformational equilibria: theoretical treatment of electrostatics and hydrogen bonding with implicit solvent models. Adv Protein Chem (2005) 1.20
An electrostatic basis for the stability of thermophilic proteins. Proteins (2004) 1.19
The 13 angstroms structure of a chaperonin GroEL-protein substrate complex by cryo-electron microscopy. J Mol Biol (2005) 1.19
Exploring atomistic details of pH-dependent peptide folding. Proc Natl Acad Sci U S A (2006) 1.17
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent. J Chem Theory Comput (2012) 1.17
The requirement for mechanical coupling between head and S2 domains in smooth muscle myosin ATPase regulation and its implications for dimeric motor function. J Mol Biol (2005) 1.17
A general method to quantify quasi-equivalence in icosahedral viruses. J Mol Biol (2002) 1.16
Evaluating CASP4 predictions with physical energy functions. Proteins (2002) 1.14
Refinement of NMR structures using implicit solvent and advanced sampling techniques. J Am Chem Soc (2004) 1.14
Removal of divalent cations induces structural transitions in red clover necrotic mosaic virus, revealing a potential mechanism for RNA release. J Virol (2006) 1.14
An essential sensor histidine kinase controlled by transmembrane helix interactions with its auxiliary proteins. Proc Natl Acad Sci U S A (2008) 1.13
Conformational substates modulate hydride transfer in dihydrofolate reductase. J Am Chem Soc (2005) 1.13
Generation of native-like protein structures from limited NMR data, modern force fields and advanced conformational sampling. J Biomol NMR (2005) 1.12
How dihydrofolate reductase facilitates protonation of dihydrofolate. J Am Chem Soc (2003) 1.11
Modern protein force fields behave comparably in molecular dynamics simulations. J Comput Chem (2002) 1.11
Tryptophan side chain electrostatic interactions determine edge-to-face vs parallel-displaced tryptophan side chain geometries in the designed beta-hairpin "trpzip2". J Am Chem Soc (2005) 1.11
Subdomain competition, cooperativity, and topological frustration in the folding of CheY. J Mol Biol (2008) 1.10
3D maps of RNA interhelical junctions. Nat Protoc (2011) 1.10
Electrostatic properties of cowpea chlorotic mottle virus and cucumber mosaic virus capsids. Biopolymers (2006) 1.08
Conformational dynamics in human purine nucleoside phosphorylase with reactants and transition-state analogues. J Phys Chem B (2010) 1.07
Exploring icosahedral virus structures with VIPER. Nat Rev Microbiol (2005) 1.07
Chaperone activation by unfolding. Proc Natl Acad Sci U S A (2013) 1.07
Folding intermediate in the villin headpiece domain arises from disruption of a N-terminal hydrogen-bonded network. J Am Chem Soc (2007) 1.07
Deprotonation by dehydration: the origin of ammonium sensing in the AmtB channel. PLoS Comput Biol (2006) 1.06
Unraveling the structural complexity in a single-stranded RNA tail: implications for efficient ligand binding in the prequeuosine riboswitch. Nucleic Acids Res (2011) 1.06
Statistical determinants of selective ionic complexation: ions in solvent, transport proteins, and other "hosts". Biophys J (2009) 1.05
Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA. J Comput Chem (2005) 1.05
Conformational change of the methionine 20 loop of Escherichia coli dihydrofolate reductase modulates pKa of the bound dihydrofolate. Protein Sci (2007) 1.05
pH-dependent dynamics of complex RNA macromolecules. J Chem Theory Comput (2013) 1.05
Cooperative and directional folding of the preQ1 riboswitch aptamer domain. J Am Chem Soc (2011) 1.05
Hydrophobic cooperativity as a mechanism for amyloid nucleation. J Mol Biol (2007) 1.04
Hierarchy of RNA functional dynamics. Annu Rev Biochem (2014) 1.04
Topological constraints: using RNA secondary structure to model 3D conformation, folding pathways, and dynamic adaptation. Curr Opin Struct Biol (2011) 1.04
Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials. J Chem Phys (2006) 1.04
Application of solid-state NMR restraint potentials in membrane protein modeling. J Magn Reson (2008) 1.03