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Bioinformatics (Oxford, England)
|
July 12, 2024
A curated rotamer library for common post-translational modifications of proteins
Oufan Zhang, Shubhankar A Naik, Zi Hao Liu, et al.
Journal of the American Chemical Society
|
February 21, 2024
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation Reaction
Alistair J Sterling, Nicodemo R Ciccia, Yifan Guo, et al.
Biorxiv : the Preprint Server for Biology
|
April 3, 2026
IDPForge: Deep Learning of Proteins with Global and Local Regions of Disorder
Stefano DeCastro, Oufan Zhang, Zi Hao Liu, et al.
Journal of Computational Chemistry
|
January 16, 2007
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis
Robert A Distasio, Ryan P Steele, Young Min Rhee, et al.
Science (New York, N.Y.)
|
November 29, 1996
A combined experimental and theoretical study on the formation of interstellar C3H isomers
R I Kaiser, C Ochsenfeld, M Head-Gordon, et al.
Inorganic Chemistry
|
October 8, 2020
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T Bell, et al.
Journal of Chemical Theory and Computation
|
September 2, 2024
Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation
Tianyi Shi, Zhenling Wang, Abdulrahman Aldossary, et al.
The Journal of Physical Chemistry. A
|
June 6, 2020
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Luke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, et al.
Journal of Chemical Theory and Computation
|
June 25, 2026
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
Guanchen Wu, Eric C-Y Yuan, Kareem Hegazy, et al.
Journal of Chemical Theory and Computation
|
October 25, 2023
Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment
Zhenling Wang, Abdulrahman Aldossary, Tianyi Shi, et al.
Page
of 63
Search research articles
Search
Showing results (451-460 of 626) with videos related to
Sort By:
Page
of 63
Bioinformatics (Oxford, England)
|
July 12, 2024
A curated rotamer library for common post-translational modifications of proteins
Oufan Zhang, Shubhankar A Naik, Zi Hao Liu, et al.
Journal of the American Chemical Society
|
February 21, 2024
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation Reaction
Alistair J Sterling, Nicodemo R Ciccia, Yifan Guo, et al.
Biorxiv : the Preprint Server for Biology
|
April 3, 2026
IDPForge: Deep Learning of Proteins with Global and Local Regions of Disorder
Stefano DeCastro, Oufan Zhang, Zi Hao Liu, et al.
Journal of Computational Chemistry
|
January 16, 2007
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis
Robert A Distasio, Ryan P Steele, Young Min Rhee, et al.
Science (New York, N.Y.)
|
November 29, 1996
A combined experimental and theoretical study on the formation of interstellar C3H isomers
R I Kaiser, C Ochsenfeld, M Head-Gordon, et al.
Inorganic Chemistry
|
October 8, 2020
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T Bell, et al.
Journal of Chemical Theory and Computation
|
September 2, 2024
Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation
Tianyi Shi, Zhenling Wang, Abdulrahman Aldossary, et al.
The Journal of Physical Chemistry. A
|
June 6, 2020
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Luke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, et al.
Journal of Chemical Theory and Computation
|
June 25, 2026
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
Guanchen Wu, Eric C-Y Yuan, Kareem Hegazy, et al.
Journal of Chemical Theory and Computation
|
October 25, 2023
Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment
Zhenling Wang, Abdulrahman Aldossary, Tianyi Shi, et al.
Page
of 63