Director, Computational Chemistry Methods

Genesis Therapeutics; New York (NY); On-site; USD 150,000 - 220,000; Full time

Job summary

Genesis Therapeutics is seeking a Director of Computational Chemistry Methods to lead the integration of AI with physics-based strategies in drug discovery. The ideal candidate will have extensive experience in computational methods and be committed to innovating therapeutic solutions through advanced computational science.

Qualifications

• 8+ years of experience in computational chemistry in biopharma.
• Expertise in molecular dynamics simulations and quantum chemistry methods.
• Experience applying machine learning in molecular modeling.

Responsibilities

• Define and execute computational chemistry strategies.
• Lead a team of computational scientists.
• Collaborate with cross-functional teams for drug discovery.

Skills

Leadership

Problem-solving

Analytical skills

Communication

Education

Ph.D. in Computational or Theoretical Chemistry, Physics, or Biophysics

Tools

AMBER

GROMACS

OpenMM

Schrödinger

Job description

Director, Computational Chemistry Methods

Director, Computational Chemistry Methods

1 week ago Be among the first 25 applicants

At Genesis Therapeutics, we are redefining drug discovery by integrating advanced AI with physics-based computational techniques. We are seeking an experienced and innovative Director of Computational Chemistry Methods to lead our dynamic methods development team and shape our computational strategy. In this strategic role, you will drive the development and application of cutting-edge computational chemistry methods to design transformative therapeutics.

Key Responsibilities

• Define and execute a comprehensive computational chemistry strategy that leverages both physics-based and AI-driven approaches to accelerate drug discovery
• Collaborate with cross-functional teams—including CADD scientists, medicinal chemists, biologists, and ML researchers
• Design and execute state-of-the-art molecular dynamics simulations, enhanced sampling techniques, quantum chemistry calculations, and free energy calculations to improve ligand binding predictions and optimize molecular properties such as ADMET
• Develop novel computational methodologies integrating physics and AI/ML to address complex challenges in drug discovery
• Stay abreast of emerging computational techniques and incorporate innovative methods into our research workflows to maintain a competitive edge
• Work closely with internal stakeholders to generate actionable insights that drive lead optimization and structure-based drug design
• Effectively communicate scientific findings, strategic approaches, and progress updates to both technical and non-technical audiences, including leadership teams and external partners
• Lead and grow a high-performing team of computational scientists by fostering a collaborative, innovative, and results-oriented work environment
• Mentor team members and encourage professional development, ensuring continuous improvement and thought leadership within the field
  
  
  
  

Qualifications

• Ph.D. in Computational or Theoretical Chemistry, Physics, or Biophysics, or a related field with a robust emphasis on computational method development
• 8+ years of experience in computational chemistry within biotech, pharma, or related industries
• Proven track record in leadership, with the ability to mentor scientists and drive cross-functional collaboration
• Deep expertise in molecular dynamics simulations, enhanced sampling techniques, free energy calculations, and quantum chemistry methods
• Strong background in method development, including algorithm design and implementation tailored for drug discovery
• Proficiency with computational chemistry software (e.g., AMBER, GROMACS, OpenMM, Schrödinger, etc.)
• Strong programming skills in Python
• Experience applying machine learning to molecular modeling challenges, such as generative models, deep learning for structure-based design, or AI-driven virtual screening
• Exceptional problem-solving, analytical, and communication skills
• Ability to thrive in a fast-paced, multidisciplinary environment
• A passion for innovation and a commitment to advancing precision therapies through computational science
  
  
  
  

Genesis Therapeutics is unifying AI and biotech to discover novel and breakthrough treatments for patients with severe and devastating conditions. Genesis was founded on groundbreaking molecular ML research and since has established itself as the industry leader in AI for small molecule drug discovery. Our team of accomplished biotech leaders and expert drug hunters joins forces with deep learning researchers and software engineers who are pioneering predictive and generative AI technologies for molecules.

Our team has created the industry's most advanced molecular AI platform called GEMS (Genesis Exploration of Molecular Space), to accelerate and optimize small molecule drug discovery and to enable the discovery of novel first-in-class and best-in-class small molecule drugs for challenging and/or undruggable targets.

The company has leveraged GEMS to build an internal pipeline with multiple programs against high-value targets, including data-poor and canonically undruggable targets where GEMS is uniquely advantaged. In addition, Genesis has signed AI-focused platform collaborations with major pharmaceutical companies, including most recently Incyte Corporation (Feb 2025) and Gilead Sciences (Sept 2024).

We raised a $200M series B in August 2023, and have raised over $300M in funding from top technology and biotech investors, including Andreessen Horowitz, Rock Springs Capital, T. Rowe Price, Fidelity, Radical Ventures, NVentures (NVIDIA's VC arm), BlackRock, and Menlo Ventures.

Genesis is headquartered in Burlingame, CA, with a fully integrated laboratory in San Diego. We are proud to be an inclusive workplace and an Equal Opportunity Employer.

Seniority level

• Seniority level

  Not Applicable

Employment type

• Employment type

  Full-time

Job function

• Job function

  Research, Analyst, and Information Technology

• Industries

  Software Development, IT Services and IT Consulting, and Biotechnology Research

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