May 17, 2026
Light-Activated Therapeutics and Azo-Benzene Photo-Switches
Computer simulation of azo-benzene derived molecular photo-switches in proteins such as dihydrofolate reductase for cancer treatment.
Open
Research Focus
Computational Chemistry and Drug Design
Using molecular simulations and quantum-chemical calculations to study photophysical systems, drug-target interactions and candidate molecules.
ESIPT Molecular Dynamics Model
3-Hydroxyflavone excited-state proton-transfer model
Reaction Steps
T: K
Quantum Energy States
S₁ (Excited State)
3.2 eV
Active
Fluorescent Emission
~530 nm
Active
S₀ Enol (Ground State)
0.0 eV
Active
State Character
Thermal Ensembles
This model follows photoexcitation, proton transfer, solvent response and fluorescence in an ESIPT system.
Latest Research Notes
Academic updates, computational notes, and progress reports.
May 23, 2026
AI-Guided Drug Design, ADMET and Deep Learning Screening
Deep learning, ADMET calculations, DFT and DFTB methods for new and existing drugs, phytochemicals and therapeutic hit prioritization.
OpenMay 31, 2026
Photophysics, Carbon Dots and Charge-Transfer Materials
Optical and charge-transfer behavior in metals, carbon dots, AIE polymers and advanced photophysical materials.
OpenResearch Themes & Fields
Dr Farhan Siddique’s primary theoretical and computational chemistry fields of interest.
Light-Activated Therapeutics
Computer simulation of azo-benzene derived molecular photo-switches in proteins such as dihydrofolate reductase for cancer treatment.
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.
Computer-Aided Drug Design Pipeline
Comprehensive structure-to-lead modeling workflow executed at BZU.
Target Selection
Identifying and preparing therapeutic protein targets from biological databases.
Molecular Docking
High-throughput virtual screening of small molecules against target binding sites.
Molecular Dynamics
Simulating conformational stability and drug-target interactions over time.
ADMET Prediction
Evaluating absorption, distribution, metabolism, excretion, and toxicity profiles.
AI / QSAR / ML Modeling
Building quantitative structure-activity relationship models using machine learning.
Lead Optimization
Refining molecular structures to enhance binding affinity and selectivity.
Simulation & CADD Toolchain
Software, packages, and platforms utilized for molecular mechanics and quantum modeling.
Gaussian
Turbomole
DFTB+
QM/MM
Newton-X
TheoDORE
GROMACS
OpenMM
Glide
TensorFlow
Scikit-Learn
Python
Bash
HPCC