Published in Proteins on May 15, 2002
Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water? Proc Natl Acad Sci U S A (2002) 3.41
On the importance of atomic fluctuations, protein flexibility, and solvent in ion permeation. J Gen Physiol (2004) 1.88
Calculation of protein-ligand binding free energy by using a polarizable potential. Proc Natl Acad Sci U S A (2008) 1.75
Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies. J Phys Chem B (2009) 1.66
What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals. Biophys J (2003) 1.53
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase. Proc Natl Acad Sci U S A (2003) 1.44
On conduction in a bacterial sodium channel. PLoS Comput Biol (2012) 1.14
Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases. Proc Natl Acad Sci U S A (2009) 1.13
Conduction mechanisms of chloride ions in ClC-type channels. Biophys J (2004) 1.13
The role of the dielectric barrier in narrow biological channels: a novel composite approach to modeling single-channel currents. Biophys J (2003) 1.13
Homology model of the GABAA receptor examined using Brownian dynamics. Biophys J (2005) 1.10
Coarse grained model for exploring voltage dependent ion channels. Biochim Biophys Acta (2011) 1.02
Realistic simulation of the activation of voltage-gated ion channels. Proc Natl Acad Sci U S A (2012) 1.02
Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels. J Phys Chem B (2005) 1.01
Computational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications. Physiol Rev (2013) 0.99
A model of the glycine receptor deduced from Brownian dynamics studies. Proc Natl Acad Sci U S A (2003) 0.97
Renormalizing SMD: the renormalization approach and its use in long time simulations and accelerated PMF calculations of macromolecules. J Phys Chem B (2010) 0.96
Molecular dynamics of a protein surface: ion-residues interactions. Biophys J (2005) 0.96
Modeling permeation energetics in the KcsA potassium channel. Biophys J (2003) 0.95
Role of protein flexibility in ion permeation: a case study in gramicidin A. Biophys J (2006) 0.92
Application of the Poisson-Nernst-Planck theory with space-dependent diffusion coefficients to KcsA. Biophys J (2006) 0.90
Role of the dielectric constants of membrane proteins and channel water in ion permeation. Biophys J (2003) 0.89
Conduction of Na+ and K+ through the NaK channel: molecular and Brownian dynamics studies. Biophys J (2008) 0.88
Quantum mechanical calculations of charge effects on gating the KcsA channel. Biochim Biophys Acta (2007) 0.81
Refining the treatment of membrane proteins by coarse-grained models. Proteins (2015) 0.79
Equilibrium fluctuation relations for voltage coupling in membrane proteins. Biochim Biophys Acta (2015) 0.78
Assembly and stability of Salmonella enterica ser. Typhi TolC protein in POPE and DMPE. J Biol Phys (2014) 0.77
Nonselective conduction in a mutated NaK channel with three cation-binding sites. Biophys J (2012) 0.77
Subtle shades of permeability. Biophys J (2003) 0.75
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Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Lett (2010) 0.95
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On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models. J Org Chem (2010) 0.86
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