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Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.

artículo científico publicado en 2016

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.

artículo científico publicado en 2017

Accurate calculation of relative binding free energies between ligands with different net charges

scientific article published on 12 November 2018

Advancing Drug Discovery through Enhanced Free Energy Calculations

artículo científico publicado en 2017

Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates

scientific article published on 24 July 2018

Correction to "Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States"

artículo científico publicado en 2019

General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes

artículo científico publicado en 2020

Is Structure-Based Drug Design Ready for Selectivity Optimization?

scientific article published on 29 October 2020

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

scientific article published on 04 March 2019

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

scientific article published on 07 June 2021

Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.

artículo científico publicado en 2017

Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States

artículo científico publicado en 2018

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

scientific article published on 12 September 2019

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