Associate Scientist, Post Doc Fellow – Computational Chemistry

Merck; Boston (MA); Vor Ort; USD 82.000 - 92.000; Vollzeit

Benefits dieser Stelle

Annual bonus

Long-term incentive

Medical, dental, vision coverage

401(k)

Zusammenfassung

Merck in Boston, MA is seeking an Associate Scientist, Postdoctoral Fellow in Computational Chemistry to design and execute free energy calculations for protein-ligand systems. You will develop methods, analyze results, and contribute to internal workflows in a fast-paced research environment.

The successful candidate will have a PhD by Spring 2027 in chemistry/biophysics/biochemistry with a computational emphasis, strong MD experience (NAMD/AMBER/GROMACS), and Python programming skills.

Qualifikationen

• PhD or PhD by Spring 2027 in chemistry, biophysics, biochemistry or equivalent with computational emphasis.
• Strong expertise in molecular dynamics or related atomistic simulation methods.
• Proficiency in programming/scripting (Python preferred) and data analysis workflows.

Aufgaben

• Design, execute, and analyze free energy calculations of protein–ligand binding and biomolecular systems.
• Investigate analysis methods for maximal information from free energy results and its drivers of affinity.
• Interpret simulation results with experimental data and structure–activity relationships; contribute to workflows.

Kenntnisse

Molecular dynamics

Python

Data analysis

Statistics

Independent work

Publications

Communication

Collaborative research

FEP

Free energy calculations

Ausbildung

PhD in chemistry/biophysics/biochemistry with computational emphasis

Tools

NAMD

AMBER

GROMACS

Python

Jobbeschreibung

Job Description

Associate Scientist, Postdoctoral Fellow – Computational Chemistry

We are seeking a highly motivated postdoctoral researcher with expertise in physics‑based simulation and free energy perturbation (FEP) calculations to join our Modeling & Informatics (M&I) department in Boston, MA, USA. Our M&I team is a inclusive group of approximately 50 computational chemists, cheminformaticians, data scientists, and machine learning specialists who employ state‑of‑the‑art capabilities to drive drug design. Join us to research innovative free energy methods to aid the discovery of better molecules.

Responsibilities

• Design, execute, and analyze free energy calculations of protein‑ligand binding and biomolecular systems
• Investigate analysis methods for maximal information extraction from free energy calculations, including the atomic drivers of affinity
• Interpret simulation results in the context of experimental data and structure‑activity relationships
• Participate in methods development, investigate and implement novel computational methods, and contribute to internal workflows for M&I
• Present scientific findings via internal meetings, external conferences, and scientific publications

Qualifications

• Must currently hold a PhD OR
• Receive a Ph.D. no later than spring 2027
• Ph.D. in chemistry, biochemistry, biophysics, or equivalent with a computational emphasis

Required Experience And Skills

• Strong expertise in molecular dynamics or related atomistic simulation methods, including experience with one or more simulation packages such as NAMD, AMBER, GROMACS
• Proficiency in programming/scripting, preferably Python, and familiarity with data analysis workflows
• Solid understanding of statistical mechanics, thermodynamics, and molecular interactions
• Demonstrated ability to work independently and collaboratively in a research environment
• Strong oral and written communication skills, with a proven publication record in computational chemistry or related journals

Preferred Experience And Skills

• Experience with enhanced sampling methods, free energy calculations, or alchemical approaches
• Familiarity with protein‑ligand binding, protein dynamics, membrane systems, or nucleic acid simulations
• Exposure to high‑performance computing environments and parallel computing
• Experience with automated simulation pipelines or workflow orchestration

As a postdoctoral fellow at our research laboratories, you will be exposed to a fast‑paced, interdisciplinary drug discovery environment with opportunities to learn about the pharmaceutical industry and the impact of computational chemistry. You will have access to High Performance Computing and modern computational chemistry software packages. We are looking for a self‑driven individual with a desire to research cutting‑edge simulation methods to impact drug discovery.

The salary range for this role is: $82,000-$92,000

This is the lowest to highest salary we in good faith believe we would pay for this role at the time of this posting. An employee’s position within the salary range will be based on several factors including, but not limited to relevant education, qualifications, certifications, experience, skills, geographic location, government requirements, and business or organizational needs.

The successful candidate will be eligible for annual bonus and long‑term incentive, if applicable.

We offer a comprehensive package of benefits. Available benefits include medical, dental, vision healthcare and other insurance benefits (for employee and family), retirement benefits, including 401(k), paid holidays, vacation, and compassionate and sick days.

Required Skills

Chemistry, Computational Chemistry, Computational Methods, Data Science, Drug Design, Drug Discovery Research, Molecular Biophysics, Molecular Dynamics (MD), Molecular Modeling, Statistical Mechanics

US And Puerto Rico Residents Only

Our company is committed to inclusion, ensuring that candidates can engage in a hiring process that exhibits their true capabilities.

Requirements

As an Equal Employment Opportunity Employer, we provide equal opportunities to all employees and applicants for employment and prohibit discrimination on the basis of race, color, age, religion, sex, sexual orientation, gender identity, national origin, protected veteran status, disability status, or other applicable legally protected characteristics. As a federal contractor, we comply with all affirmative action requirements for protected veterans and individuals with disabilities. For more information about personal rights under the U.S. Equal Opportunity Employment laws, visit:

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We are proud to be a company that embraces the value of bringing together, talented, and committed people with diverse experiences, perspectives, skills and backgrounds. The fastest way to breakthrough innovation is when people with diverse ideas, broad experiences, backgrounds, and skills come together in an inclusive environment. We encourage our colleagues to respectfully challenge one another’s thinking and approach problems collectively.

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San Francisco Residents Only:

We will consider qualified applicants with arrest and conviction records for employment in compliance with the San Francisco Fair Chance Ordinance

Los Angeles Residents Only:

We will consider for employment all qualified applicants, including those with criminal histories, in a manner consistent with the requirements of applicable state and local laws, including the City of Los Angeles’ Fair Chance Initiative for Hiring Ordinance

Employee Status

Regular

Relocation

Domestic

VISA Sponsorship

Yes

Travel Requirements

10%

Flexible Work Arrangements

Not Applicable

Shift

Not Indicated

Valid Driving License

No

Hazardous Material(s)

N/A

Job Posting End Date

• A job posting is effective until 11:59:59PM on the day BEFORE the listed job posting end date. Please ensure you apply to a job posting no later than the day BEFORE the job posting end date.

Requisition ID: R420834