1、Perform advanced Molecular Dynamics (MD) simulations to study proteinligand interactions, conformational changes, and binding kinetics. 2、Execute and analyze Free Energy Perturbation (FEP+) calculations to accurately predict binding affinities and guide lead optimization. 3、Apply Quantum Chemistry (QC) methods (e.g., DFT) to determine accurate electronic properties, reaction mechanisms, and pKa values of drug candidates. 4、Conduct hands-on analysis of high-resolution structural data, including X-ray crystal structures and Cryo-EM data, to inform computational models and design strategies. 5、Develop and maintain robust computational workflows for efficient execution of MD, FEP+, and QC calculations on high-performance computing (HPC) resources. 6、Collaborate with AIDD scientists to integrate physics-based simulations with machine learning models. 1、Education: Ph.D. in Computational Chemistry, Biophysics, or a related field, OR 3-5 years of relevant industry experience. 2、Core Expertise: Expert-level, hands-on proficiency in Molecular Dynamics (MD), Free Energy Perturbation (FEP+), and Quantum Chemistry (QC) methods. 3、Structural Analysis: Proven, hands-on experience with the analysis, refinement, and interpretation of high-resolution structural data, including X-ray crystal structures and Cryo-EM data. 4、Software Proficiency: Extensive experience with major simulation packages (e.g., AMBER, GROMACS, NAMD, Desmond) and QC software (e.g., Gaussian,ORCA). 5、Programming: Proficiency in scripting languages (e.g., Python) for workflow automation and data analysis.