Company Overview:
Our client is an innovative biotech company at the forefront of drug discovery, leveraging cutting-edge computational and experimental approaches to design next-generation therapeutics. With a mission to revolutionize the discovery and optimization of novel molecules, the company integrates molecular modeling, AI-driven insights, and high-throughput experimentation to accelerate the development of transformative medicines.

Position Overview:
We are seeking a Director of Computational Chemistry to lead computational efforts in drug discovery. The ideal candidate will have deep expertise in molecular dynamics simulations, free energy calculations, method development, and machine learning applications in molecular modeling. This role offers a unique opportunity to shape the company’s computational chemistry strategy, collaborate cross-functionally with medicinal chemists, biologists, and data scientists, and drive innovation at the interface of computation and drug discovery.

Key Responsibilities:

• Lead and expand the computational chemistry function, developing strategies to optimize molecular design using physics-based and AI-driven approaches.
• Design and implement molecular dynamics simulations and free energy calculations to improve ligand binding predictions and molecular property optimization.
• Develop and apply novel computational methods, including AI/ML-driven molecular modeling, to accelerate drug discovery programs.
• Work closely with medicinal chemists and biologists to generate actionable insights that drive lead optimization and structure-based drug design.
• Stay ahead of emerging computational techniques and integrate innovative methods into internal workflows.
• Manage and mentor a growing team of computational scientists, fostering a collaborative and innovative work environment.
• Communicate scientific findings and strategies effectively to internal stakeholders, leadership teams, and external partners.

Required Qualifications:

• Ph.D. in Computational Chemistry, Biophysics, Theoretical Chemistry, or a related field with a strong focus on molecular simulations and method development.
• 8+ years of experience in computational chemistry within biotech, pharma, or related industries.
• Expertise in molecular dynamics simulations, enhanced sampling techniques, free energy perturbation (FEP), and quantum chemistry methods.
• Strong background in method development, including algorithm design and implementation for drug discovery applications.
• Experience in machine learning applications for molecular modeling, such as generative models, deep learning for structure-based design, or AI-driven virtual screening.
• Proficiency with computational chemistry software (e.g., AMBER, GROMACS, OpenMM, Schrodinger, DeepChem, etc.).
• Strong programming skills in Python, C++, or other relevant languages for computational model development.
• Proven leadership experience with the ability to mentor scientists and drive cross-functional collaboration.
• Excellent problem-solving, analytical, and communication skills.

Preferred Qualifications:

• Experience integrating computational chemistry with experimental workflows, such as high-throughput screening or cryo-EM.
• Background in applying AI/ML-driven molecular simulations for drug discovery.
• Knowledge of cloud computing and distributed computing for large-scale molecular simulations.