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Computational Chemistry Software Developer Jobs in Massachusetts

1910

Computational Theoretical Chemist II

Boston, MA

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist I

Boston, MA

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist I

Boston, MA

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

1910

Computational Theoretical Chemist II

Boston, MA

At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs ...

Varsity Tutors

Physical Chemistry Tutor

Lowell, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Lawrence, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Quincy, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Northampton, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Lynn, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Cambridge, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

Varsity Tutors

Physical Chemistry Tutor

Newton, MA · Remote

$18 - $40/hr

Adapts instruction using computational chemistry software, worked derivations, and visual quantum models to support chemistry majors at the advanced undergraduate level. * Effective Teaching Methods:

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All JobsComputational Chemistry Software Developer JobsComputational Chemistry Software Developer Jobs in Massachusetts

Computational Chemistry Software Developer information

What is a computational chemistry software developer?

Computational Chemistry Software Developers are professionals who design, build, and maintain software tools used for modeling and simulating chemical systems. They combine expertise in chemistry, computer science, and mathematics to create programs that help researchers understand molecular structures, reactions, and properties. These developers work closely with scientists to implement algorithms, optimize code performance, and ensure software usability for various computational chemistry applications. Their work supports advancements in fields like drug discovery, materials science, and chemical engineering.

What are the key skills and qualifications needed to thrive as a computational chemistry software developer?

To thrive as a Computational Chemistry Software Developer, you need a strong background in computational chemistry, programming (particularly in languages like Python, C++, or Fortran), and a relevant degree in chemistry, physics, or computer science. Familiarity with molecular modeling packages, high-performance computing environments, and version control systems such as Git is typically required. Critical thinking, teamwork, and effective communication are crucial soft skills for collaborating with interdisciplinary teams and translating scientific requirements into robust software solutions. These skills and qualifications are vital for developing reliable, efficient software tools that advance chemical research and innovation.

What are some common challenges faced by computational chemistry software developers when integrating new algorithms into existing software platforms?

Computational Chemistry Software Developers often encounter challenges when integrating new algorithms, such as ensuring compatibility with legacy code, maintaining software performance, and validating scientific accuracy. Balancing the need for cutting-edge features with stability and user-friendliness can be complex, especially in collaborative, multidisciplinary teams. Regular communication with chemists and end-users is crucial to understand requirements and to troubleshoot issues that may arise during implementation.

What is the difference between Computational Chemistry Software Developer vs Computational Chemist?

AspectComputational Chemistry Software DeveloperComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Computer Science, or related fieldBachelor's or Master's in Chemistry, Chemical Engineering, or related field
Work EnvironmentSoftware development teams, research labs, tech companiesResearch labs, academic institutions, pharmaceutical companies
Employer & Industry UsageTech firms, software companies, scientific research organizationsPharmaceuticals, academia, chemical industries
Common Search & ComparisonYesYes

While both roles involve chemistry and computational skills, Computational Chemistry Software Developers focus on creating and maintaining software tools used by chemists, whereas Computational Chemists primarily conduct research and simulations to understand chemical phenomena. The roles often overlap in skills but differ in daily tasks and focus areas.

What are popular job titles related to Computational Chemistry Software Developer jobs in Massachusetts?

For Computational Chemistry Software Developer jobs in Massachusetts, the most frequently searched job titles are:

What job categories do people searching Computational Chemistry Software Developer jobs in Massachusetts look for?

The top searched job categories for Computational Chemistry Software Developer jobs in Massachusetts are:

What cities in Massachusetts are hiring for Computational Chemistry Software Developer jobs?

Cities in Massachusetts with the most Computational Chemistry Software Developer job openings:

Computational Chemistry Software Developer jobs near you
Infographic showing various Computational Chemistry Software Developer job openings in Massachusetts as of August 2026, with employment types broken down into 1% As Needed, 90% Full Time, 6% Part Time, and 3% Contract. Highlights an 87% Physical, 4% Hybrid, and 9% Remote job distribution.

Computational Chemistry Lead

Cambridge, MA • On-site

Astellas Pharma, Inc.
See more jobs at Astellas Pharma, Inc.external

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 17 days ago

Job description

Computational Chemistry
About Astellas
Astellas is a global life sciences company committed to turning innovative science into VALUE for patients. We provide transformative therapies in disease areas that include oncology, ophthalmology, urology, immunology and women's health. Through our research and development programs, we are pioneering new healthcare solutions for diseases with high unmet medical need. Learn more at Astellas.com.
Are you driven to make a real difference in the lives of patients?
We're seeking passionate individuals who thrive in dynamic environments, embrace new ideas, and aren't afraid to take intelligent risks. People who act with unwavering integrity and are deeply committed to making a tangible impact.
Purpose & Scope
This role supports drug discovery efforts by applying advanced computational chemistry techniques to design and optimize small-molecule therapeutics. The position requires close collaboration with internal teams and external CROs to accelerate candidate selection and improve research productivity. The Computational Chemist will contribute to strategic decisions and innovation across multiple therapeutic areas
Role and Responsibilities
  • Computational Drug Design: Apply molecular modeling, docking, molecular dynamics, homology modeling, and structure-based design to guide compound optimization
  • Use cheminformatics and machine learning tools to analyze SAR, ADME/Tox profiles, and predict compound behavior.
  • Develop generative models, reinforcement learning pipelines, and predictive analytics for compound design and optimization
  • Curate chemical libraries, manage data pipelines, and support SAR/ADME analysis
  • Serve as lead or co-lead in projects, setting project goals and defining plans
  • Drug Design & Synthesis: Design novel compounds based on ADME and SAR principles; optimize lead molecules for potency, selectivity, and pharmacokinetics.
  • Data Analysis & Reporting: Analyze large datasets from simulations and experimental data with scientific rigor; interpret computational results and prepare detailed research reports and present findings internally and externally to technical and non-technical audiences.
  • Cross-functional Collaboration: Work closely with medicinal chemistry, biology, pharmacology, protein science, and preclinical teams to ensure drug candidates meet efficacy and safety standards. Participate in program-related meetings and contribute strategic insight
  • Intellectual Property: Identify and protect IP through patent filings and strategic documentation. Ensure accurate documentation of compound synthesis and project data
  • Foster a collaborative, transparent, and creative team environment that drives innovation and invention. Close partnership with colleagues in Japan is expected.
  • Technology Integration: Explore and apply cutting-edge technologies and global scientific trends to enhance research capabilities
  • Stay current with scientific literature and emerging technologies
  • Manage team priorities and resources in alignment with the company's overall I-Lab strategy and objectives.

CRO Management
  • Oversee computational chemistry execution at CROs, including troubleshooting and performance enhancement
  • Evaluate and onboard new CROs to improve cost-efficiency and research quality
  • Maintain weekly communication and productivity tracking with CRO teams

Required Qualifications:
  • Ph.D. in Computational Chemistry, Cheminformatics, Medicinal Chemistry, or related field; or M.S. with 5+ years of industry experience
  • Proven experience in computational support of small molecule drug discovery.
  • Familiarity with AI-driven drug design
  • Proficiency in software packages such as Schrodinger, MOE, OpenEye, Rosetta, and scientific programming (Python, Pipeline Pilot).
  • Strong understanding of organic and synthetic chemistry concepts.
  • Experience managing CRO relationships and external collaboration
  • Deep understanding of advancements in drug discovery, emerging technologies, and industry trends, and experience applying this knowledge to enhance research strategies.

Technical Expertise:
  • Molecular Modeling & Simulation: Proficient in structure-based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free energy perturbation (FEP).
  • Skilled in homology modeling, pharmacophore modeling, and quantum mechanics/molecular mechanics (QM/MM) methods.
  • Experienced in cryptic pocket identification and virtual screening for challenging targets

  • Chemoinformatics & Data Science: Applies cheminformatics tools to analyze structure-activity relationships (SAR), ADME/Tox profiles, and compound clustering.
  • Uses machine learning (ML) and AI-driven platforms for compound prioritization, generative design, and predictive modeling.
  • Familiar with scripting languages like Python and platforms such as Schrödinger, MOE, and KNIME

  • Drug Discovery Integration: Designs and optimizes small molecules for potency, selectivity, and pharmacokinetics.
  • Collaborates with medicinal chemists, biologists, and pharmacologists to guide compound progression from hit to lead

Skills:
  • Strong collaboration and teamwork abilities.
  • Excellent oral and written communication in English.
  • Strategic thinking and problem-solving capabilities
  • Strong communication and influencing skills
  • Highly collaborative win-win mindset is essential

Working Environment
  • This position is based in Cambridge, MA and will require on-site work.

What awaits you at Astellas?
  • Global collaboration: Become part of a connected global business of like-minded life science leaders, all dedicated to improving patients' lives worldwide. Real-world patient impact: Contribute to transformative therapies that reach patients around the world, knowing your work makes a difference every day.
  • Relentless Innovation: Join a company at the forefront of scientific breakthroughs, where you'll have the opportunity to shape the future of healthcare.
  • A Culture of Growth: Chart your own course within a supportive environment that values your contributions, champions your development, and empowers you to pursue your passions.

Our Organizational Values and Behaviors
Values: Innovation, Integrity and Impact sit at the heart of what we do.
Behaviors: We come together as 'One Astellas', working with courage and a sense of urgency. We are outcome focused and consistently take accountability for our personal contribution.
Salary Range
$119,000-$170,000 (Final compensation will be determined based on a variety of factors, including but not limited to skills, experience and organizational equity considerations)
Benefits:
  • Medical, Dental and Vision Insurance
  • Generous Paid Time Off options, including Vacation and Sick time, plus national holidays including year-end shut down
  • 401(k) match and annual company contribution
  • Company paid life insurance
  • Annual Corporate Bonus and Quarterly Sales Incentive for eligible positions
  • Long Term Incentive Plan for eligible positions
  • Company fleet vehicle for eligible positions
  • Referral bonus program

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