Nicolas Moitessier

Affiliations

Department of Chemistry , McGill University , 801 Sherbrooke Street West , Montréal , Quebec , Canada H3A 0B8.

ORCID: 0000-0001-6933-2079

Publications (23)

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence.

Journal of chemical information and modeling

Avec: Wanlei Wei , Candide Champion , Zhaomin Liu , Stephen J Barigye , Paul Labute ,

Mutations in Dynamic Structural Elements Alter the Kinetics and Fidelity of the Multifunctional Class II Lanthipeptide Synthetase, HalM2.

Biochemistry

Avec: Kevin A Uggowitzer , Yeganeh Habibi , Wanlei Wei , Christopher J Thibodeaux

Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems.

Journal of chemical information and modeling

Avec: Candide Champion , Stephen J Barigye , Wanlei Wei , Zhaomin Liu , Paul Labute ,

Challenges and current status of computational methods for docking small molecules to nucleic acids.

European journal of medicinal chemistry

Avec: Jiaying Luo , Wanlei Wei , Jérôme Waldispühl ,

Augmented base pairing networks encode RNA-small molecule binding preferences.

Nucleic acids research

Avec: Carlos Oliver , Vincent Mallet , Roman Sarrazin Gendron , Vladimir Reinharz , William L Hamilton , Jérôme Waldispühl

A naturally occurring G11S mutation in the 3C-like protease from the SARS-CoV-2 virus dramatically weakens the dimer interface.

Protein science : a publication of the Protein Society

Avec: Guanyu Wang , Felipe Venegas , Andres Rueda , Nuwani Weerasinghe , Kevin A Uggowitzer , Christopher J Thibodeaux , Anthony K Mittermaier

Design and discovery of boronic acid drugs.

European journal of medicinal chemistry

Avec: Jessica Plescia ,

Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes.

Journal of chemical information and modeling

Avec: Wanlei Wei , Jiaying Luo , Jérôme Waldispühl ,

Novel Aurora A and Protein Kinase C (α, β1, β2, and θ) Multitarget Inhibitors: Impact of Selenium Atoms on the Potency and Selectivity.

Journal of medicinal chemistry

Avec: Krikor Bijian , Dominik Wernic , Anita K Nivedha , Jie Su , Felicia Phei Lin Lim , Caitlin E Miron , Hind Amzil , Moulay A Alaoui-Jamali

Computational and biophysical methods for the discovery and optimization of covalent drugs.

Chemical communications (Cambridge, England)

Avec: Guanyu Wang , Anthony K Mittermaier

Integrated Synthetic, Biophysical, and Computational Investigations of Covalent Inhibitors of Prolyl Oligopeptidase and Fibroblast Activation Protein α.

Journal of medicinal chemistry

Avec: Jessica Plescia , Stéphane De Cesco , Mihai Burai Patrascu , Jerry Kurian , Justin Di Trani , Caroline Dufresne , Alexander S Wahba , Naëla Janmamode , Anthony K Mittermaier ,

Automated, customizable and efficient identification of 3D base pair modules with BayesPairing.

Nucleic acids research

Avec: Roman Sarrazin-Gendron , Vladimir Reinharz , Carlos G Oliver , Jérôme Waldispühl

Targeting MYC: From understanding its biology to drug discovery.

European journal of medicinal chemistry

Avec: Julie Ross , Caitlin E Miron , Jessica Plescia , Patricia Laplante , Kevin McBride , Tarik Möröy

Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL

European journal of medicinal chemistry

Avec: Julia K Stille , Jevgenijs Tjutrins , Guanyu Wang , Felipe A Venegas , Christopher Hennecker , Andrés M Rueda , Itai Sharon , Nicole Blaine , Caitlin E Miron , Sharon Pinus , Anne Labarre , Jessica Plescia , Mihai Burai Patrascu , Xiaocong Zhang , Alexander S Wahba , Danielle Vlaho , Mitchell J Huot , T Martin Schmeing , Anthony K Mittermaier ,

Modulating the selectivity of inhibitors for prolyl oligopeptidase inhibitors and fibroblast activation protein-α for different indications.

European journal of medicinal chemistry

Avec: Jessica Plescia , Damien Hédou , Maud Eva Pousse , Anne Labarre , Caroline Dufresne , Anthony Mittermaier ,

Structural Polymorphism of Guanine Quadruplex-Containing Regions in Human Promoters.

International journal of molecular sciences

Avec: Christopher Hennecker , Lynn Yamout , Chuyang Zhang , Chenzhi Zhao , David Hiraki , Anthony Mittermaier

Enzyme Kinetics by Isothermal Titration Calorimetry: Allostery, Inhibition, and Dynamics.

Frontiers in molecular biosciences

Avec: Yun Wang , Guanyu Wang , Anthony K Mittermaier

Discovery of covalent prolyl oligopeptidase boronic ester inhibitors.

European journal of medicinal chemistry

Avec: Jessica Plescia , Caroline Dufresne , Naëla Janmamode , Alexander S Wahba , Anthony K Mittermaier ,

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers.

Journal of chemical information and modeling

Avec: Wanlei Wei , Candide Champion , Stephen J Barigye , Zhaomin Liu , Paul Labute ,

A cryptic third active site in cyanophycin synthetase creates primers for polymerization.

Nature communications

Avec: Itai Sharon , Sharon Pinus , Marcel Grogg , Donald Hilvert , T Martin Schmeing

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities.

Journal of chemical information and modeling

Avec: Anne Labarre , Julia K Stille , Mihai Burai Patrascu , Andrew Martins , Joshua Pottel ,

A sensitive and scalable fluorescence anisotropy single stranded RNA targeting approach for monitoring riboswitch conformational states.

Nucleic acids research

Avec: Maira Rivera , Omma S Ayon , Suzana Diaconescu-Grabari , Joshua Pottel , Anthony Mittermaier , Maureen McKeague

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon.

Digital discovery

Avec: Kevin Maik Jablonka , Qianxiang Ai , Alexander Al-Feghali , Shruti Badhwar , Joshua D Bocarsly , Andres M Bran , Stefan Bringuier , L Catherine Brinson , Kamal Choudhary , Defne Circi , Sam Cox , Wibe A de Jong , Matthew L Evans , Nicolas Gastellu , Jerome Genzling , María Victoria Gil , Ankur K Gupta , Zhi Hong , Alishba Imran , Sabine Kruschwitz , Anne Labarre , Jakub Lála , Tao Liu , Steven Ma , Sauradeep Majumdar , Garrett W Merz , Elias Moubarak , Beatriz Mouriño , Brenden Pelkie , Michael Pieler , Mayk Caldas Ramos , Bojana Ranković , Samuel G Rodriques , Jacob N Sanders , Philippe Schwaller , Marcus Schwarting , Jiale Shi , Berend Smit , Ben E Smith , Joren Van Herck , Christoph Völker , Logan Ward , Sean Warren , Benjamin Weiser , Sylvester Zhang , Xiaoqi Zhang , Ghezal Ahmad Zia , Aristana Scourtas , K J Schmidt , Ian Foster , Andrew D White , Ben Blaiszik

Réseau de co-auteurs

Wanlei Wei 6 collaborations

Anthony K Mittermaier 6 collaborations

Jessica Plescia 6 collaborations

Jérôme Waldispühl 4 collaborations

Guanyu Wang 4 collaborations

Anne Labarre 4 collaborations

Candide Champion 3 collaborations

Zhaomin Liu 3 collaborations

Stephen J Barigye 3 collaborations

Paul Labute 3 collaborations

Caitlin E Miron 3 collaborations

Mihai Burai Patrascu 3 collaborations

Caroline Dufresne 3 collaborations

Alexander S Wahba 3 collaborations

Anthony Mittermaier 3 collaborations

Kevin A Uggowitzer 2 collaborations

Christopher J Thibodeaux 2 collaborations

Jiaying Luo 2 collaborations

Vladimir Reinharz 2 collaborations

Naëla Janmamode 2 collaborations

Julia K Stille 2 collaborations

Christopher Hennecker 2 collaborations

Itai Sharon 2 collaborations

Sharon Pinus 2 collaborations

T Martin Schmeing 2 collaborations

Joshua Pottel 2 collaborations

Yeganeh Habibi 1 collaboration

Carlos Oliver 1 collaboration

Vincent Mallet 1 collaboration

Roman Sarrazin Gendron 1 collaboration

William L Hamilton 1 collaboration

Felipe Venegas 1 collaboration

Andres Rueda 1 collaboration

Nuwani Weerasinghe 1 collaboration

Krikor Bijian 1 collaboration

Dominik Wernic 1 collaboration

Anita K Nivedha 1 collaboration

Jie Su 1 collaboration

Felicia Phei Lin Lim 1 collaboration

Hind Amzil 1 collaboration

Moulay A Alaoui-Jamali 1 collaboration

Stéphane De Cesco 1 collaboration

Jerry Kurian 1 collaboration

Justin Di Trani 1 collaboration

Roman Sarrazin-Gendron 1 collaboration

Carlos G Oliver 1 collaboration

Julie Ross 1 collaboration

Patricia Laplante 1 collaboration

Kevin McBride 1 collaboration

Tarik Möröy 1 collaboration

Jevgenijs Tjutrins 1 collaboration

Felipe A Venegas 1 collaboration

Andrés M Rueda 1 collaboration

Nicole Blaine 1 collaboration

Xiaocong Zhang 1 collaboration

Danielle Vlaho 1 collaboration

Mitchell J Huot 1 collaboration

Damien Hédou 1 collaboration

Maud Eva Pousse 1 collaboration

Lynn Yamout 1 collaboration

Chuyang Zhang 1 collaboration

Chenzhi Zhao 1 collaboration

David Hiraki 1 collaboration

Yun Wang 1 collaboration

Marcel Grogg 1 collaboration

Donald Hilvert 1 collaboration

Andrew Martins 1 collaboration

Maira Rivera 1 collaboration

Omma S Ayon 1 collaboration

Suzana Diaconescu-Grabari 1 collaboration

Maureen McKeague 1 collaboration

Kevin Maik Jablonka 1 collaboration

Qianxiang Ai 1 collaboration

Alexander Al-Feghali 1 collaboration

Shruti Badhwar 1 collaboration

Joshua D Bocarsly 1 collaboration

Andres M Bran 1 collaboration

Stefan Bringuier 1 collaboration

L Catherine Brinson 1 collaboration

Kamal Choudhary 1 collaboration

Defne Circi 1 collaboration

Sam Cox 1 collaboration

Wibe A de Jong 1 collaboration

Matthew L Evans 1 collaboration

Nicolas Gastellu 1 collaboration

Jerome Genzling 1 collaboration

María Victoria Gil 1 collaboration

Ankur K Gupta 1 collaboration

Zhi Hong 1 collaboration

Alishba Imran 1 collaboration

Sabine Kruschwitz 1 collaboration

Jakub Lála 1 collaboration

Tao Liu 1 collaboration

Steven Ma 1 collaboration

Sauradeep Majumdar 1 collaboration

Garrett W Merz 1 collaboration

Elias Moubarak 1 collaboration

Beatriz Mouriño 1 collaboration

Brenden Pelkie 1 collaboration

Michael Pieler 1 collaboration

Mayk Caldas Ramos 1 collaboration

Bojana Ranković 1 collaboration

Samuel G Rodriques 1 collaboration

Jacob N Sanders 1 collaboration

Philippe Schwaller 1 collaboration

Marcus Schwarting 1 collaboration

Jiale Shi 1 collaboration

Berend Smit 1 collaboration

Ben E Smith 1 collaboration

Joren Van Herck 1 collaboration

Christoph Völker 1 collaboration

Logan Ward 1 collaboration

Sean Warren 1 collaboration

Benjamin Weiser 1 collaboration

Sylvester Zhang 1 collaboration

Xiaoqi Zhang 1 collaboration

Ghezal Ahmad Zia 1 collaboration

Aristana Scourtas 1 collaboration

K J Schmidt 1 collaboration

Ian Foster 1 collaboration

Andrew D White 1 collaboration

Ben Blaiszik 1 collaboration