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Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 Mpro

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.5080-5102

2020

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MD-TASK: a software suite for analyzing molecular dynamics trajectories

Bioinformatics (Oxford, England), 2017-09, Vol.33 (17), p.2768-2771

2017

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Discorhabdin N, a South African Natural Compound, for Hsp72 and Hsc70 Allosteric Modulation: Combined Study of Molecular Modeling and Dynamic Residue Network Analysis

Molecules (Basel, Switzerland), 2019-01, Vol.24 (1), p.188

2019

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Perturbation–Response Scanning Reveals Key Residues for Allosteric Control in Hsp70

Journal of chemical information and modeling, 2017-06, Vol.57 (6), p.1359-1374

2017

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GTP Cyclohydrolase I as a Potential Drug Target: New Insights into Its Allosteric Modulation via Normal Mode Analysis

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4701-4719

2021

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Allosteric Modulation of Human Hsp90α Conformational Dynamics

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.383-404

2018

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Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.904

2020

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Integrated Computational Approaches and Tools for Allosteric Drug Discovery

International journal of molecular sciences, 2020-02, Vol.21 (3), p.847

2020

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Structural Characterization of Carbonic Anhydrase VIII and Effects of Missense Single Nucleotide Variations to Protein Structure and Function

International journal of molecular sciences, 2020-04, Vol.21 (8), p.2764

2020

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Structural and Functional Annotation of Hypothetical Proteins from the Microsporidia Species Vittaforma corneae ATCC 50505 Using in silico Approaches

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3507

2023

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Modulation of Human Hsp90α Conformational Dynamics by Allosteric Ligand Interaction at the C-Terminal Domain

Scientific reports, 2019-02, Vol.9 (1), p.1600-1600, Article 1600

2019

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Identification of Selective Novel Hits against Plasmodium falciparum Prolyl tRNA Synthetase Active Site and a Predicted Allosteric Site Using in silico Approaches

International journal of molecular sciences, 2020-05, Vol.21 (11), p.3803

2020

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Aminoacyl tRNA synthetases as malarial drug targets: a comparative bioinformatics study

Malaria journal, 2019-02, Vol.18 (1), p.34-34, Article 34

2019

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The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.885

2022

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Comparing sequence and structure of falcipains and human homologs at prodomain and catalytic active site for malarial peptide based inhibitor design

Malaria journal, 2019-05, Vol.18 (1), p.159-159, Article 159

2019

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Investigation of Multi-Subunit Mycobacterium tuberculosis DNA-Directed RNA Polymerase and Its Rifampicin Resistant Mutants

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3313

2023

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Human Cytochrome P450 1, 2, 3 Families as Pharmacogenes with Emphases on Their Antimalarial and Antituberculosis Drugs and Prevalent African Alleles

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3383

2023

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In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila, Persephonella marina, Thermosulfidibacter takaii, and Thermus thermophilus

International journal of molecular sciences, 2021-03, Vol.22 (6), p.2861

2021

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Alpha-Carbonic Anhydrases from Hydrothermal Vent Sources as Potential Carbon Dioxide Sequestration Agents: In Silico Sequence, Structure and Dynamics Analyses

International journal of molecular sciences, 2020-10, Vol.21 (21), p.8066

2020

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South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches

Molecules (Basel, Switzerland), 2019-11, Vol.24 (22), p.4036

2019

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Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays

Molecules (Basel, Switzerland), 2019-01, Vol.24 (1), p.142

2019

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Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study

Malaria journal, 2020-11, Vol.19 (1), p.442-19, Article 442

2020

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Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s

International journal of molecular sciences, 2019-11, Vol.20 (22), p.5574

2019

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X‑ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6‑Phospho-β-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6392-6407

2020

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Differences in Gluco and Galacto Substrate-Binding Interactions in a Dual 6Pβ-Glucosidase/6Pβ-Galactosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4554-4570

2021

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Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV‑2 Mpro

MD-TASK: a software suite for analyzing molecular dynamics trajectories

Discorhabdin N, a South African Natural Compound, for Hsp72 and Hsc70 Allosteric Modulation: Combined Study of Molecular Modeling and Dynamic Residue Network Analysis

Perturbation–Response Scanning Reveals Key Residues for Allosteric Control in Hsp70

GTP Cyclohydrolase I as a Potential Drug Target: New Insights into Its Allosteric Modulation via Normal Mode Analysis

Allosteric Modulation of Human Hsp90α Conformational Dynamics

Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

Integrated Computational Approaches and Tools for Allosteric Drug Discovery

Structural Characterization of Carbonic Anhydrase VIII and Effects of Missense Single Nucleotide Variations to Protein Structure and Function

Structural and Functional Annotation of Hypothetical Proteins from the Microsporidia Species Vittaforma corneae ATCC 50505 Using in silico Approaches

Modulation of Human Hsp90α Conformational Dynamics by Allosteric Ligand Interaction at the C-Terminal Domain

Identification of Selective Novel Hits against Plasmodium falciparum Prolyl tRNA Synthetase Active Site and a Predicted Allosteric Site Using in silico Approaches

Aminoacyl tRNA synthetases as malarial drug targets: a comparative bioinformatics study

The Structural Basis of Mycobacterium tuberculosis RpoB Drug-Resistant Clinical Mutations on Rifampicin Drug Binding

Comparing sequence and structure of falcipains and human homologs at prodomain and catalytic active site for malarial peptide based inhibitor design

Investigation of Multi-Subunit Mycobacterium tuberculosis DNA-Directed RNA Polymerase and Its Rifampicin Resistant Mutants

Human Cytochrome P450 1, 2, 3 Families as Pharmacogenes with Emphases on Their Antimalarial and Antituberculosis Drugs and Prevalent African Alleles

In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila, Persephonella marina, Thermosulfidibacter takaii, and Thermus thermophilus

Alpha-Carbonic Anhydrases from Hydrothermal Vent Sources as Potential Carbon Dioxide Sequestration Agents: In Silico Sequence, Structure and Dynamics Analyses

South African Abietane Diterpenoids and Their Analogs as Potential Antimalarials: Novel Insights from Hybrid Computational Approaches

Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays

Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study

Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Plasmodium falciparum Hsp70s

X‑ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6‑Phospho-β-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis

Differences in Gluco and Galacto Substrate-Binding Interactions in a Dual 6Pβ-Glucosidase/6Pβ-Galactosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis

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