Lista de obras -

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

artículo científico publicado en 2020

Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin

scientific article published on 18 July 2019

Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.

artículo científico publicado en 2017

Attractive Interactions between Heteroallenes and the Cucurbituril Portal.

artículo científico publicado en 2017

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data

artículo científico publicado en 2018

Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

artículo científico publicado en 2019

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

artículo científico publicado en 2016

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings

artículo científico publicado en 2019

D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies

scientific article published on 23 January 2020

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

scientific article published on 17 January 2020

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

artículo científico publicado en 2021

Discovering de novo peptide substrates for enzymes using machine learning

artículo científico publicado en 2018

Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

scientific article published on 24 September 2020

Entropic effects enable life at extreme temperatures

scientific article published on 01 May 2019

Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

artículo científico publicado en 2017

Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds

artículo científico publicado en 2020

Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units

artículo científico publicado en 2021

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

artículo científico publicado en 2017

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

artículo científico publicado en 2021

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

artículo científico publicado en 2021

Overview of the SAMPL6 host-guest binding affinity prediction challenge

scientific article published on 01 October 2018

Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradox

scientific article published on 01 August 2018

Simulating Water Exchange to Buried Binding Sites

artículo científico publicado en 2019

Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

artículo científico publicado en 2017

Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate

artículo científico publicado en 2018

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

artículo científico publicado en 2020

Toward Learned Chemical Perception of Force Field Typing Rules

artículo científico publicado en 2018

Lista de obras de

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin

Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.

Attractive Interactions between Heteroallenes and the Cucurbituril Portal.

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data

Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings

D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

Discovering de novo peptide substrates for enzymes using machine learning

Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

Entropic effects enable life at extreme temperatures

Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds

Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

Overview of the SAMPL6 host-guest binding affinity prediction challenge

Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradox

Simulating Water Exchange to Buried Binding Sites

Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Toward Learned Chemical Perception of Force Field Typing Rules