James W Gauld

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 32

Top Topics

Density Functional Theory

Molecular Dynamics

Top Venues

The journal of physical chemistry. B

ACS chemical neuroscience

Molecules (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Sedat Karabulut, Harpreet Kaur, James W Gauld
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments. ACS chemical neuroscience 15 (5) (2024)
Dananjana V Wijerathne, Sedat Karabulut, James W Gauld
Computational Insights into Protein Aging: Spontaneous Deamidation of Glutamine. The journal of physical chemistry. B 128 (23) (2024)
Dananjana V Wijerathne, Sedat Karabulut, James W Gauld
Computational Insights into Protein Aging: Spontaneous Deamidation of Glutamine. The journal of physical chemistry. B 128 (23) (2024)
Anupom Roy, James W Gauld
Sulfilimine bond formation in collagen IV. Chemical communications (Cambridge, England) 60 (6) (2024)
Sedat Karabulut, Harpreet Kaur, James W Gauld
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments. ACS chemical neuroscience 15 (5) (2024)
Sedat Karabulut, Harpreet Kaur, James W Gauld
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments. ACS chemical neuroscience 15 (5) (2024)
Sedat Karabulut, Harpreet Kaur, James W Gauld
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments. ACS chemical neuroscience 15 (5) (2024)
Sedat Karabulut, Harpreet Kaur, James W Gauld
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments. ACS chemical neuroscience (2024)
Dananjana V Wijerathne, Sedat Karabulut, James W Gauld
Computational Insights into Protein Aging: Spontaneous Deamidation of Glutamine. The journal of physical chemistry. B (2024)
Anupom Roy, James W Gauld
Sulfilimine bond formation in collagen IV. Chemical communications (Cambridge, England) 60 (6) (2024)
Basel Mansour, James W Gauld
Computational Insights into Amide Bond Formation Catalyzed by the Condensation Domain of Nonribosomal Peptide Synthetases. ACS omega 9 (26) (2024)
Basel Mansour, James W Gauld
Computational Insights into Amide Bond Formation Catalyzed by the Condensation Domain of Nonribosomal Peptide Synthetases. ACS omega 9 (26) (2024)
Bogdan F Ion, Mohamed M Aboelnga, James W Gauld
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase. Journal of biomolecular structure & dynamics (2024)
Sedat Karabulut, Harpreet Kaur, James W Gauld
Applications and Potential of In Silico Approaches for Psychedelic Chemistry. Molecules (Basel, Switzerland) 28 (16) (2023)
Abayomi S Faponle, Bamidele S Fagbohunka, James W Gauld
Influence of Cysteine 440 on the Active Site Properties of 3-Deoxy-d-Arabino-Heptulosonate 7-Phosphate Synthase in Mycobacterium tuberculosis ( Mt DAHPS). ACS omega 8 (16) (2023)
Sedat Karabulut, Dananjana V Wijerathne, James W Gauld
Computational Insights into the Formation and Structure of S-N Containing Cyclic Peptides. ACS omega 8 (20) (2023)
Anupom Roy, James W Gauld
Sulfilimine bond formation in collagen IV. Chemical communications (Cambridge, England) (2023)
Abayomi S Faponle, Bamidele S Fagbohunka, James W Gauld
Influence of Cysteine 440 on the Active Site Properties of 3-Deoxy-d-Arabino-Heptulosonate 7-Phosphate Synthase in Mycobacterium tuberculosis ( Mt DAHPS). ACS omega 8 (16) (2023)
Mohamed M Aboelnga, James W Gauld
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculations. Journal of biomolecular structure & dynamics (2023)
Angela Awada, Mark Potter, Dananjana Wijerathne, James W Gauld, Bulent Mutus, Simon Rondeau-Gagné
Conjugated Polymer Nanoparticles as a Universal High-Affinity Probe for the Selective Detection of Microplastics. ACS applied materials & interfaces 14 (41) (2022)
Sedat Karabulut, Basel Mansour, Gerardo M Casanola-Martin, Bakhtiyor Rasulev, James W Gauld
The Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data. Molecules (Basel, Switzerland) 27 (20) (2022)
Anupom Roy, Taqred H Alnakhli, James W Gauld
Computational insights into the formation and nature of the sulfilimine bond in collagen-IV. RSC advances 12 (33) (2022)
Anupom Roy, James W Gauld
Molecular Dynamics Investigation on the Effects of Protonation and Lysyl Hydroxylation on Sulfilimine Cross-links in Collagen IV. ACS omega 7 (44) (2022)
Abayomi S Faponle, Anupom Roy, Ayodeji A Adelegan, James W Gauld
Molecular Dynamics Simulations of a Cytochrome P450 from Tepidiphilus thermophilus (P450-TT) Reveal How Its Substrate-Binding Channel Opens. Molecules (Basel, Switzerland) 26 (12) (2021)
Binbin Chen, Zhengzhong Kang, En Zheng, Yingchun Liu, James W Gauld, Qi Wang
Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations. Journal of chemical information and modeling 61 (10) (2021)
Kathleen Fontana, Nneamaka Onukwue, Bei-Lei Sun, Cristina Lento, Leslie Ventimiglia, Sahar Nikoo, James W Gauld, Derek J Wilson, Bulent Mutus
Evidence for an Allosteric S-Nitrosoglutathione Binding Site in S-Nitrosoglutathione Reductase (GSNOR). Antioxidants (Basel, Switzerland) 8 (11) (2019)
Sreeja C Sekhar, Jaganathan Venkatesh, Vino T Cheriyan, Magesh Muthu, Edi Levi, Hadeel Assad, Paul J Meister, Vishnu V Undyala, James W Gauld, Arun K Rishi
A H2AX⁻CARP-1 Interaction Regulates Apoptosis Signaling Following DNA Damage. Cancers 11 (2) (2019)
Bogdan F Ion, Paul J Meister, James W Gauld
Multiscale Computational Study on the Catalytic Mechanism of the Nonmetallo Amidase Maleamate Amidohydrolase (NicF). The journal of physical chemistry. A 123 (36) (2019)
Sahar Nikoo, Paul J Meister, John J Hayward, James W Gauld
An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds. Molecules (Basel, Switzerland) 23 (12) (2018)
Mohamed M Aboelnga, John J Hayward, James W Gauld
Unraveling the Critical Role Played by Ado762'OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase. The journal of physical chemistry. B 122 (3) (2018)
Mohamed M Aboelnga, James W Gauld
Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM Investigation. The journal of physical chemistry. B 121 (25) (2017)
Hisham M Dokainish, Daniel J Simard, James W Gauld
A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx. The journal of physical chemistry. B 121 (27) (2017)