Computational Molecular Dynamics Research
Computational studies of biomolecular structure, dynamics, and methodology
Posts by Collection
portfolio
Computational Methods & HPC Workflows
Methodological development and high-performance computing for molecular simulations
publications
Modeling novel putative drugs and vaccine candidates against tick-borne pathogens: a subtractive proteomics approach
Published in Veterinary Sciences, 2020
A subtractive proteomics approach to identify novel drug targets and vaccine candidates against tick-borne pathogens.
Recommended citation: Ali, A., Ahmad, S., Wadood, A., et al. (2020). Modeling novel putative drugs and vaccine candidates against tick-borne pathogens. Veterinary Sciences, 7(3), 129.
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Prediction of novel drug targets and vaccine candidates against human lice (Insecta), Acari (Arachnida), and their associated pathogens
Published in Vaccines, 2021
Subtractive proteomics-based identification of drug targets and vaccine candidates against human lice and associated pathogens.
Recommended citation: Ali, A., Ahmad, S., Albuquerque, P.M.M., et al. (2021). Prediction of novel drug targets and vaccine candidates against human lice. Vaccines, 10(1), 8.
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L-proline transporter inhibitor (LQFM215) promotes neuroprotection in ischemic stroke
Published in Pharmacological Reports, 2023
The L-proline transporter inhibitor LQFM215 exhibits neuroprotective effects in ischemic stroke models.
Recommended citation: Carvalho, G.A., Chiareli, R.A., Marques, B.L., Ahmad, S., et al. (2023). L-proline transporter inhibitor (LQFM215) promotes neuroprotection in ischemic stroke. Pharmacological Reports, 75(2), 276–292.
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In silico identification of drug targets and vaccine candidates against Bartonella quintana: a subtractive proteomics approach
Published in Memórias do Instituto Oswaldo Cruz, 2024
Computational identification of drug targets and vaccine candidates against Bartonella quintana using subtractive proteomics.
Recommended citation: Ahmad, S., Verli, H. (2024). In silico identification of drug targets and vaccine candidates against Bartonella quintana. Memórias do Instituto Oswaldo Cruz, 119, e230040.
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Subtractive Proteomics and Reverse-Vaccinology Approaches for Novel Drug Target Identification and Chimeric Vaccine Development against Bartonella henselae Strain Houston-1
Published in Bioengineering, 2024
Subtractive proteomics and reverse vaccinology were applied to identify novel drug targets and chimeric vaccine candidates against Bartonella henselae.
Recommended citation: Rahman, S., Chiou, C.C., Ahmad, S., Islam, Z.U., Tanaka, T., Alouffi, A., Chen, C.C., Almutairi, M.M. and Ali, A., 2024. Subtractive proteomics and reverse-vaccinology approaches for novel drug target identification and chimeric vaccine development against Bartonella henselae Strain Houston-1. Bioengineering, 11(5), p.505.
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talks
Poster Presentation at SBBf 2023
Published:
SBBf 2023 is the annual congress of the Sociedade Brasileira de Biofísica (SBBf), bringing together researchers in biophysics, structural biology, molecular simulations, and computational biophysics.
Poster Presentation at SBQT 2023
Published:
SBQT 2023 is the annual meeting of the Simpósio Brasileiro de Química Teórica, a major Brazilian conference dedicated to theoretical and computational chemistry, including molecular simulations, electronic structure theory, statistical mechanics, and multiscale modeling.
Introduction to Molecular Dynamics Simulations
Published:
I delivered an in-person invited talk on molecular dynamics (MD) simulations at Jinnah Women University, Karachi, Pakistan.
Poster Presentation at SBBq 2024
Published:
SBBq 2024 is the annual meeting of the Sociedade Brasileira de Bioquímica e Biologia Molecular (SBBq), one of the main scientific conferences in Brazil dedicated to biochemistry, molecular biology, biophysics, and computational approaches applied to biological systems.
Poster Presentation at II CONESUL Symposium on Biomolecular Simulation
Published:
The II CONESUL Symposium on Biomolecular Simulation is a South American meeting focused on molecular dynamics and biomolecular simulation methods applied to biological systems, bringing together researchers from Brazil, Argentina, Uruguay, and neighboring countries.
Talk at CCES-CEPID 2024
Published:
CCES-CEPID 2024 is an annual scientific event organized by the Center for Computing in Engineering & Sciences (CCES), a FAPESP CEPID research center hosted at the University of Campinas (UNICAMP). The meeting brings together researchers working in computational modeling, high-performance computing, molecular simulations, and data-driven science.
teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
This is a description of a teaching experience. You can use markdown like any other post.
Teaching experience 2
Workshop, University 1, Department, 2015
This is a description of a teaching experience. You can use markdown like any other post.