Lista de obras -

A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations

artículo científico publicado en 2020

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

artículo científico publicado en 2016

Albumin-chaperoned cyanine dye yields superbright NIR-II fluorophore with enhanced pharmacokinetics

artículo científico publicado en 2019

Amyloid Fibril Design: Limiting Structural Polymorphism in Alzheimer's Aβ Protofilaments

artículo científico publicado en 2018

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

artículo científico publicado en 2017

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

artículo científico publicado en 2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

artículo científico publicado en 2016

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

artículo científico publicado en 2021

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

scientific article published on 30 August 2016

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

artículo científico publicado en 2016

Comparative study of various normal mode analysis techniques based on partial Hessians

artículo científico publicado en 2010

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges

artículo científico publicado en 2018

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

artículo científico publicado en 2015

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

artículo científico publicado en 2014

Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations

artículo científico publicado en 2020

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

artículo científico publicado en 2011

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level

artículo científico publicado en 2017

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale

artículo científico publicado en 2018

Hydronium Ions Accompanying Buried Acidic Residues Lead to High Apparent Dielectric Constants in the Interior of Proteins

artículo científico publicado en 2018

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

artículo científico publicado en 2014

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

artículo científico publicado en 2015

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

artículo científico publicado en 2014

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method

scientific article published on 06 August 2018

Protein p<i>K</i><sub>a</sub> Prediction by Tree-Based Machine Learning

artículo científico publicado en 2022

Reformulation of the self-guided molecular simulation method

artículo científico publicado en 2020

Structural Modulation of Human Amylin Protofilaments by Naturally-Occurring Mutations

artículo científico publicado en 2018

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry

artículo científico publicado en 2021

The homogeneity condition: A simple way to derive isotropic periodic sum potentials for efficient calculation of long-range interactions in molecular simulation

artículo científico publicado en 2019

Lista de obras de

A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Albumin-chaperoned cyanine dye yields superbright NIR-II fluorophore with enhanced pharmacokinetics

Amyloid Fibril Design: Limiting Structural Polymorphism in Alzheimer's Aβ Protofilaments

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Comparative study of various normal mode analysis techniques based on partial Hessians

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level

Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale

Hydronium Ions Accompanying Buried Acidic Residues Lead to High Apparent Dielectric Constants in the Interior of Proteins

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method

Protein p<i>K</i><sub>a</sub> Prediction by Tree-Based Machine Learning

Reformulation of the self-guided molecular simulation method

Structural Modulation of Human Amylin Protofilaments by Naturally-Occurring Mutations

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry

The homogeneity condition: A simple way to derive isotropic periodic sum potentials for efficient calculation of long-range interactions in molecular simulation