Lista de obras -

A Structural Model for Bax∆2-Mediated Activation of Caspase 8-Dependent Apoptosis

artículo científico publicado en 2020

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations.

artículo científico publicado en 2017

Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3 : Binding free energies between flexible ligands and rigid receptors

scientific article published on 06 August 2018

Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors

scientific article published on 09 August 2019

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

artículo científico publicado en 2018

Conserved residue His-257 of Vibrio cholerae flavin transferase ApbE plays a critical role in substrate binding and catalysis

scientific article published on 26 July 2019

Correction to "Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles"

scientific article published on 07 February 2019

Correction to Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

scientific article published on 31 May 2018

Density-dependent analysis of nonequilibrium paths improves free energy estimates II. A Feynman-Kac formalism.

artículo científico publicado en 2011

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase.

artículo científico publicado en 2017

Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles

scientific article published on 29 August 2018

Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling

artículo científico publicado en 2017

Identification of the Catalytic Ubiquinone-binding Site of Vibrio cholerae Sodium-dependent NADH Dehydrogenase: A NOVEL UBIQUINONE-BINDING MOTIF.

artículo científico publicado en 2017

Implicit ligand theory for relative binding free energies.

artículo científico publicado en 2018

Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.

artículo científico publicado en 2012

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

artículo científico publicado en 2016

Method to Predict Crowding Effects by Postprocessing Molecular Dynamics Trajectories: Application to the Flap Dynamics of HIV-1 Protease.

artículo científico publicado en 2009

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.

artículo científico publicado en 2011

Nonequilibrium path-ensemble averages for symmetric protocols

artículo científico publicado en 2019

On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations

scientific article published on 10 December 2019

On the polarization of ligands by proteins

scientific article published on 18 May 2020

Optimized replica gas estimation of absolute integrals and partition functions ⬇️

artículo científico publicado el 24 de septiembre de 2010

Power transformations improve interpolation of grids for molecular mechanics interaction energies.

artículo científico publicado en 2018

Simple Entropy Terms for End-Point Binding Free Energy Calculations

article

Using the fast fourier transform in binding free energy calculations

artículo científico publicado en 2017

Wide-angle X-ray solution scattering for protein-ligand binding: multivariate curve resolution with Bayesian confidence intervals.

artículo científico publicado en 2013

X-ray solution scattering studies of the structural diversity intrinsic to protein ensembles

artículo científico publicado en 2011

Lista de obras de

A Structural Model for Bax∆2-Mediated Activation of Caspase 8-Dependent Apoptosis

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations.

Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3 : Binding free energies between flexible ligands and rigid receptors

Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

Conserved residue His-257 of Vibrio cholerae flavin transferase ApbE plays a critical role in substrate binding and catalysis

Correction to "Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles"

Correction to Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Density-dependent analysis of nonequilibrium paths improves free energy estimates II. A Feynman-Kac formalism.

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase.

Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles

Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling

Identification of the Catalytic Ubiquinone-binding Site of Vibrio cholerae Sodium-dependent NADH Dehydrogenase: A NOVEL UBIQUINONE-BINDING MOTIF.

Implicit ligand theory for relative binding free energies.

Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Method to Predict Crowding Effects by Postprocessing Molecular Dynamics Trajectories: Application to the Flap Dynamics of HIV-1 Protease.

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.

Nonequilibrium path-ensemble averages for symmetric protocols

On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations

On the polarization of ligands by proteins

Optimized replica gas estimation of absolute integrals and partition functions ⬇️

Power transformations improve interpolation of grids for molecular mechanics interaction energies.

Simple Entropy Terms for End-Point Binding Free Energy Calculations

Using the fast fourier transform in binding free energy calculations

Wide-angle X-ray solution scattering for protein-ligand binding: multivariate curve resolution with Bayesian confidence intervals.

X-ray solution scattering studies of the structural diversity intrinsic to protein ensembles