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Expert Opinion on Drug Discovery
|
March 4, 2026
An introduction to GitHub and its significance for AI-Driven drug discovery
Abdallah Abou Hajal, Lana Bustanji, Richard A Bryce, et al.
The Journal of Physical Chemistry. B
|
February 9, 2018
Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics
Irfan Alibay, Kepa K Burusco, Neil J Bruce, et al.
Journal of Chemical Information and Modeling
|
March 25, 2009
Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease
Pedro Fong, Jonathan P McNamara, Ian H Hillier, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 30, 2015
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach
Kepa K Burusco, Neil J Bruce, Irfan Alibay, et al.
Journal of Chemical Information and Modeling
|
July 7, 2020
How Do Small Molecule Aggregates Inhibit Enzyme Activity? A Molecular Dynamics Study
Mohammad A Ghattas, Sara Al Rawashdeh, Noor Atatreh, et al.
Bioorganic & Medicinal Chemistry Letters
|
October 3, 2006
In silico identification and biochemical characterization of novel inhibitors of NQO1
Karen A Nolan, David J Timson, Ian J Stratford, et al.
European Journal of Medicinal Chemistry
|
September 18, 2007
Xanthine oxidase-activated prodrugs of thymidine phosphorylase inhibitors
Philip Reigan, Abdul Gbaj, Ian J Stratford, et al.
Plos One
|
August 8, 2013
Effect of sequence and stereochemistry reversal on p53 peptide mimicry
Alessio Atzori, Audrey E Baker, Mark Chiu, et al.
The Journal of Physical Chemistry. B
|
September 13, 2012
Molecular dynamics study of anhydrous lamellar structures of synthetic glycolipids: effects of chain branching and disaccharide headgroup
Vijayan Manickam Achari, Hock Seng Nguan, Thorsten Heidelberg, et al.
Journal of Computational Chemistry
|
January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energies
Jas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.
Page
of 9
Search research articles
Search
Showing results (31-40 of 85) with videos related to
Sort By:
Page
of 9
Expert Opinion on Drug Discovery
|
March 4, 2026
An introduction to GitHub and its significance for AI-Driven drug discovery
Abdallah Abou Hajal, Lana Bustanji, Richard A Bryce, et al.
The Journal of Physical Chemistry. B
|
February 9, 2018
Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics
Irfan Alibay, Kepa K Burusco, Neil J Bruce, et al.
Journal of Chemical Information and Modeling
|
March 25, 2009
Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease
Pedro Fong, Jonathan P McNamara, Ian H Hillier, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 30, 2015
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach
Kepa K Burusco, Neil J Bruce, Irfan Alibay, et al.
Journal of Chemical Information and Modeling
|
July 7, 2020
How Do Small Molecule Aggregates Inhibit Enzyme Activity? A Molecular Dynamics Study
Mohammad A Ghattas, Sara Al Rawashdeh, Noor Atatreh, et al.
Bioorganic & Medicinal Chemistry Letters
|
October 3, 2006
In silico identification and biochemical characterization of novel inhibitors of NQO1
Karen A Nolan, David J Timson, Ian J Stratford, et al.
European Journal of Medicinal Chemistry
|
September 18, 2007
Xanthine oxidase-activated prodrugs of thymidine phosphorylase inhibitors
Philip Reigan, Abdul Gbaj, Ian J Stratford, et al.
Plos One
|
August 8, 2013
Effect of sequence and stereochemistry reversal on p53 peptide mimicry
Alessio Atzori, Audrey E Baker, Mark Chiu, et al.
The Journal of Physical Chemistry. B
|
September 13, 2012
Molecular dynamics study of anhydrous lamellar structures of synthetic glycolipids: effects of chain branching and disaccharide headgroup
Vijayan Manickam Achari, Hock Seng Nguan, Thorsten Heidelberg, et al.
Journal of Computational Chemistry
|
January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energies
Jas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.
Page
of 9