Lista de obras -

Bottom-up nonempirical approach reducing search space in enzyme design guided by catalytic fields

artículo científico publicado en 2020

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

artículo científico publicado en 2022

Computational planning of the synthesis of complex natural products

artículo científico publicado en 2020

Computational prediction of complex cationic rearrangement outcomes

artículo científico publicado en 2023

Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes

article published in 2020

Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

scientific article published on 10 June 2020

Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions

artículo científico publicado en 2018

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

artículo científico publicado en 2013

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

artículo científico publicado en 2014

Predicting substituent effects on activation energy changes by static catalytic fields

artículo científico publicado en 2017

Prediction of major regio-, site-, and diastereoisomers¬ in Diels-Alder reactions using machine-learning: The importance of physically meaningful descriptors

artículo científico publicado en 2018

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

artículo científico publicado en 2017

Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks

scientific article published on 21 October 2019

Reactivity patterns of imidazole, oxazole, and thiazole as reflected by the polarization justified Fukui functions

scientific article published on 31 January 2013

Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution

artículo científico publicado en 2020

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

artículo científico publicado en 2020

Lista de obras de

Bottom-up nonempirical approach reducing search space in enzyme design guided by catalytic fields

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

Computational planning of the synthesis of complex natural products

Computational prediction of complex cationic rearrangement outcomes

Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes

Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

Predicting substituent effects on activation energy changes by static catalytic fields

Prediction of major regio-, site-, and diastereoisomers¬ in Diels-Alder reactions using machine-learning: The importance of physically meaningful descriptors

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks

Reactivity patterns of imidazole, oxazole, and thiazole as reflected by the polarization justified Fukui functions

Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

Tracking molecular charge distribution along reaction paths with atomic multipole moments