Light-Activated Therapeutics
Computer simulation of azo-benzene derived molecular photo-switches in proteins such as dihydrofolate reductase for cancer treatment.
Profile
Dr Farhan Siddique, Ph.D.
Dr Farhan Siddique, Ph.D. is an Assistant Professor in the Faculty of Pharmacy, Department of Pharmaceutical Chemistry at Bahauddin Zakariya University, Multan. His work covers computational chemistry, molecular simulation, photophysical materials, computer-aided drug design and in-silico modeling.
Research focus
Computational chemistry, molecular modeling and computer-aided drug design for pharmaceutical and photophysical systems.
Position
Assistant Professor, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Bahauddin Zakariya University, Multan, Pakistan.
Research impact
Research metrics are listed on the metrics page and should be updated from verified academic profiles.
Research Group
Founder, Computer-Aided Drug Design Facility, BZU; principal investigator of the in-silico research group.
Academic Background
[01]
Ph.D., Applied Chemistry, Computational Chemistry Direction, Tianjin University, China, 2016-2020. Thesis: Theoretical Calculations Applied to Excited States and Spectroscopy. Supervisor: Prof. Adelia Aquino.
[02]
M.Phil., Pharmaceutical Chemistry, Bahauddin Zakariya University, Multan, Pakistan, 2014-2016.
[03]
Pharm-D, Doctor of Pharmacy, 5-year Professional Degree, Bahauddin Zakariya University, Multan, Pakistan, 2007-2012.
Professional Experience
[01]
Assistant Professor (TTS), Department of Pharmaceutical Chemistry, BZU Multan, Pakistan, 2020-Present: leading research in computational drug design, photophysics, and DFT-based molecular modeling; supervising M.Phil. and Ph.D. research on phytochemicals, excited-state dynamics, and charge-transfer mechanisms; member of Board of Studies and Board of Faculty.
[02]
Postdoctoral Researcher, Laboratory of Organic Electronics, Department of Science and Technology, Linkoping University, Sweden, Dec 2021-Aug 2022: researched photoinduced charge transfer in organic electronic systems with Dr. Glib Baryshnikov.
[03]
Research Assistant, Tianjin University, China, 2018-2020: supported international M.Sc. theses in theoretical chemistry.
Short Courses & Certifications
[01]
Rational Drug Design, 2018
[02]
Quantum Chemistry and Molecular Dynamics, 2019
[03]
OpenMM and OriginLab Online Training, 2020
[04]
TheoDORE and Newton-X for Excited-State Dynamics, 2020-2021
[05]
AMBER and GROMACS Advanced Analysis Workshops
Research interests
Core scientific directions
Computational & Theoretical Chemistry: DFT, TDDFT, Ab Initio
Excited-State Intramolecular Proton Transfer and Photodynamics
Molecular Docking and Molecular Dynamics: GROMACS, QM/MM
AI-driven Drug Design and ADMET prediction: Scikit-Learn, TensorFlow, QSAR
Photophysical and Charge-Transfer Mechanisms
Natural Product Chemistry and Bioactive Compound Modeling
Research themes
Current and past project architecture
Drug Design & Screening
Deep learning, ADMET, DFT and DFTB workflows for new and existing drugs, phytochemicals and hit prioritization.
Photophysics & Materials
Optical and charge-transfer behaviors in metals, carbon dots, AIE polymers and advanced photophysical materials.
Advanced Dynamics
Non-adiabatic dynamics of charge-transfer states, excited states and anthracene-tetracyanoethylene prototype systems.
ESPT & CI Studies
Molecular dynamics simulation of excited-state proton transfer and conical-intersection studies on betalains.
Technical skills
Methods, platforms and scientific computing
Quantum Chemistry & Dynamics
Turbomole, Gaussian, DFTB+, QM/MM, Surface Hopping Dynamics, Newton-X, TheoDORE, Non-Adiabatic Calculations
Molecular Dynamics & Drug Design
GROMACS, OpenMM, Molecular Docking, Glide, ADMET Calculations, QSAR, Machine Learning
Data & Programming
OriginLab, Bash, HPCC workflows, Python beginner
Advisory roles
Academic service
Member of the Board of Studies
Member Board of Faculty
Department Director of Student Affairs at Bahauddin Zakariya University
Member Departmental Research Ethical Committee
Member Departmental Synopsis Evaluation Committee
References
Professional References
Prof. Dr. Adelia Aquino
PhD Supervisor; Professor of Theoretical Chemistry
Texas Tech University, USA
Adelia.Aquino@ttu.edu
Prof. Dr. Hans Lischka
PhD Co-Supervisor; Professor of Theoretical and Computational Chemistry
Texas Tech University, USA
Hans.Lischka@ttu.edu
Dr Nasir Jalal
Co-Projects Partner from China
Baiao Kuntai Biotechnology, China-Europe Innovation Center, Hangzhou, Zhejiang, China
nasir.jalal@alumni.colostate.edu
Glib Baryshnikov
Associate Professor
Department of Science and Technology, Laboratory of Organic Electronics, Campus Norrkoping, Linkoping University, Sweden
Glib.baryshnikov@liu.se