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Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

Nature communications, 2021-11, Vol.12 (1), p.6719-6719, Article 6719

2021

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EP300 Selectively Controls the Enhancer Landscape of MYCN-Amplified Neuroblastoma

Cancer discovery, 2022-03, Vol.12 (3), p.730-751

2022

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Protein dynamics and structural waters in bromodomains

PloS one, 2017-10, Vol.12 (10), p.e0186570-e0186570

2017

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Automated fitting of transition state force fields for biomolecular simulations

PloS one, 2022-03, Vol.17 (3), p.e0264960-e0264960

2022

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Computational Organometallic Chemistry

1. Aufl., 2012

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Comparative Genome-Scale Metabolic Reconstruction and Flux Balance Analysis of Multiple Staphylococcus aureus Genomes Identify Novel Antimicrobial Drug Targets

Journal of Bacteriology, 2009-06, Vol.191 (12), p.4015-4024

2009

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A mapping of drug space from the viewpoint of small molecule metabolism

PLoS computational biology, 2009-08, Vol.5 (8), p.e1000474

2009

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Production of Proteins of the SARS-CoV‑2 Proteome for Drug Discovery

ACS omega, 2021-08, Vol.6 (30), p.19983-19994

2021

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Molecular Analysis of Membrane Targeting by the C2 Domain of the E3 Ubiquitin Ligase Smurf1

Biomolecules (Basel, Switzerland), 2020-02, Vol.10 (2), p.229

2020

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Regioselective Alkylation of Pyridinium Riboses

European journal of organic chemistry, 2020-01, Vol.2020 (4), p.446-449

2020

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Understanding Rate Acceleration and Stereoinduction of an Asymmetric Giese Reaction Mediated by a Chiral Rhodium Catalyst

Journal of the American Chemical Society, 2017-06, Vol.139 (24), p.8062-8065

2017

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Synthesis and Biochemical Evaluation of Biotinylated Conjugates of Largazole Analogues: Selective Class I Histone Deacetylase Inhibitors

Israel journal of chemistry, 2017-04, Vol.57 (3-4), p.319-330

2017

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The Effects of Point Mutations on the Dimerization Domain of Ebola Virus Protein VP40

The FASEB journal, 2022-05, Vol.36 (S1), p.n/a

2022

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Deciphering diseases and biological targets for environmental chemicals using toxicogenomics networks

PLoS computational biology, 2010-05, Vol.6 (5), p.e1000788

2010

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Single-Flask Multicomponent Synthesis of Highly Substituted α‑Pyrones via a Sequential Enolate Arylation and Alkenylation Strategy

Organic letters, 2016-11, Vol.18 (21), p.5724-5727

2016

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Visible-Light-Activated Asymmetric β‑C–H Functionalization of Acceptor-Substituted Ketones with 1,2-Dicarbonyl Compounds

Journal of the American Chemical Society, 2017-12, Vol.139 (48), p.17245-17248

2017

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Chiral Hypervalent Organo-Iodine(III) Compounds

European journal of organic chemistry, 2001-04, Vol.2001 (8), p.1569-1579

2001

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Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions

Journal of chemical information and modeling, 2024-07

2024

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Prediction of Stereochemistry using Q2MM

Accounts of chemical research, 2016-05, Vol.49 (5), p.996-1005

2016

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Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, andCorrection?

ACS catalysis, 2023-11, Vol.13 (21), p.14285-14299

2023

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Synthesis of Primary Aryl Amines Through a Copper-Assisted Aromatic Substitution Reaction with Sodium Azide

Journal of organic chemistry, 2010-07, Vol.75 (14), p.4887-4890

2010

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Development and application of computational methods for the study of protein dynamics with Pm-HMGR as a model system

Biophysical journal, 2023-02, Vol.122 (3), p.425a-425a

2023

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Computational Studies of the Cholesterol Transport between NPC2 and the N‑Terminal Domain of NPC1 (NPC1(NTD))

Biochemistry (Easton), 2013-10, Vol.52 (39), p.6879-6891

2013

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Negative Data in Data Sets for Machine Learning Training

Journal of organic chemistry, 2023-05, Vol.88 (9), p.5239-5241

2023

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Ni-Catalyzed Alkenylation of Ketone Enolates under Mild Conditions: Catalyst Identification and Optimization

Journal of the American Chemical Society, 2015-06, Vol.137 (22), p.7019-7022

2015

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Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations

EP300 Selectively Controls the Enhancer Landscape of MYCN-Amplified Neuroblastoma

Protein dynamics and structural waters in bromodomains

Automated fitting of transition state force fields for biomolecular simulations

Computational Organometallic Chemistry

Comparative Genome-Scale Metabolic Reconstruction and Flux Balance Analysis of Multiple Staphylococcus aureus Genomes Identify Novel Antimicrobial Drug Targets

A mapping of drug space from the viewpoint of small molecule metabolism

Production of Proteins of the SARS-CoV‑2 Proteome for Drug Discovery

Molecular Analysis of Membrane Targeting by the C2 Domain of the E3 Ubiquitin Ligase Smurf1

Regioselective Alkylation of Pyridinium Riboses

Understanding Rate Acceleration and Stereoinduction of an Asymmetric Giese Reaction Mediated by a Chiral Rhodium Catalyst

Synthesis and Biochemical Evaluation of Biotinylated Conjugates of Largazole Analogues: Selective Class I Histone Deacetylase Inhibitors

The Effects of Point Mutations on the Dimerization Domain of Ebola Virus Protein VP40

Deciphering diseases and biological targets for environmental chemicals using toxicogenomics networks

Single-Flask Multicomponent Synthesis of Highly Substituted α‑Pyrones via a Sequential Enolate Arylation and Alkenylation Strategy

Visible-Light-Activated Asymmetric β‑C–H Functionalization of Acceptor-Substituted Ketones with 1,2-Dicarbonyl Compounds

Chiral Hypervalent Organo-Iodine(III) Compounds

Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions

Prediction of Stereochemistry using Q2MM

Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, andCorrection?

Synthesis of Primary Aryl Amines Through a Copper-Assisted Aromatic Substitution Reaction with Sodium Azide

Development and application of computational methods for the study of protein dynamics with Pm-HMGR as a model system

Computational Studies of the Cholesterol Transport between NPC2 and the N‑Terminal Domain of NPC1 (NPC1(NTD))

Negative Data in Data Sets for Machine Learning Training

Ni-Catalyzed Alkenylation of Ketone Enolates under Mild Conditions: Catalyst Identification and Optimization

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