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Molecular Docking Jobs (NOW HIRING)

You will design, implement, and operate production-grade tools and workflows used by medicinal chemists and computational biologists - from molecular docking and free-energy calculations to system ...

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Molecular Docking information

What is a Molecular Docking job?

A molecular docking job involves using computational techniques to predict the interaction between molecules, such as a drug candidate and a target protein. Researchers in this field use specialized software to model binding affinities, optimize molecular structures, and analyze potential therapeutic effects. This role is often found in pharmaceutical research, bioinformatics, and drug discovery, requiring expertise in molecular modeling, chemistry, and computational biology.

What are the key skills and qualifications needed to thrive in the Molecular Docking position, and why are they important?

To thrive in a Molecular Docking role, you need strong expertise in computational chemistry, structural biology, and molecular modeling, often supported by an advanced degree in a related field. Familiarity with molecular docking software (such as AutoDock or Schrödinger Suite), programming languages (like Python or R), and experience with high-performance computing are typically required. Attention to detail, analytical thinking, and effective communication are valuable soft skills for collaborating and presenting complex findings. These capabilities are essential for accurately predicting molecular interactions, driving scientific discovery, and contributing to successful multidisciplinary projects.

What does a typical day look like for someone working in Molecular Docking?

A typical day in Molecular Docking often involves running computational simulations to predict how small molecules interact with biological targets, analyzing and interpreting the resulting data, and preparing reports or presentations for research teams. You may also spend time troubleshooting software issues, developing scripts to automate workflows, and staying up to date with the latest scientific literature. Collaboration is common, as you’ll likely work closely with medicinal chemists, structural biologists, and other computational scientists to refine hypotheses and guide experimental design. This multifaceted environment provides opportunities to continually learn and apply new techniques, making the day-to-day work both intellectually stimulating and impactful.

More about Molecular Docking jobs
What cities are hiring for Molecular Docking jobs? Cities with the most Molecular Docking job openings:
What states have the most Molecular Docking jobs? States with the most job openings for Molecular Docking jobs include:
Infographic showing various Molecular Docking job openings in the United States as of July 2026, with employment types broken down into 83% Full Time, 6% Part Time, and 11% Contract. Highlights an 89% In-person, and 11% Remote job distribution.
Staff Scientist - College of Pharmacy

Staff Scientist - College of Pharmacy

University of Minnesota

Minneapolis, MN • On-site

$70K - $80K/mo

Full-time

Medical, Dental, Life, Retirement

Posted 13 days ago


Job description

About the Job
 

This Staff Scientist will be under the direct supervision of the co-Director of the Center for Drug Design (CDD), with the overall goal of advancing key CDD projects in drug discovery, by providing center-wide computational chemistry / biology support. The main duties will be to conduct molecular docking to aid in structure-based drug design, carry out virtual screenings using structure- or ligand-based approaches, free energy calculations, and predict protein structures as well as drug ADME and toxicity properties. The success of this position will require expertise in quantum chemistry, molecular mechanics methods, and molecular dynamic simulation, skills in molecular modeling and protein structure prediction, the ability to work in a highly collaborative team environment, and working knowledge in AI / ML in drug discovery. The successful candidate is expected to work largely independently with minimal supervision.
Principal Duties and Responsibilities:
Cheminformatics and molecular modeling (85%)

  • Conduct molecular docking to aid in structure-based drug design.
  • Carry out virtual screenings using structure- or ligand-based approaches.
  • Perform free energy calculations.
  • Predict protein structures.
  • Curate and maintain a searchable in-house compound database.
  • Create compound structure data files suitable for high throughput docking.
  • Predict drug ADME and toxicity properties in silico using computational and AI models.


Other duties (15%)

  • Equipment management
  • Molecular docking user training


Supervision:
This position will report to Dr. Zhengqiang (ZQ) Wang, Professor and co-Director

Working Conditions:
The position is 100% on site.

Qualifications
 

Required Qualifications:

  • Ph.D. in computational chemistry, Cheminformatics, Bioinformatics, Biophysics or a related field with one or more years of research training.
  • Strong foundation in theoretical physical chemistry and organic chemistry
  • Demonstrated expertise in quantum chemistry, molecular mechanics methods, and molecular dynamic simulation.
  • Demonstrated knowledge on protein-ligand molecular interactions.
  • Proven record in productive scientific research.
  • Ability to work effectively both independently and collaboratively.
  • Strong interpersonal and communication skills.

Preferred Qualifications:

  • Demonstrated experience in computer-aided drug design, including molecular docking, AlphaFold structural prediction, structure- or ligand-based virtual screening, free energy calculations.
  • Demonstrated user experience with one or more of the standard modeling program suites (Schrdinger, MOE, etc).
  • Proven ability to write project reports and manuscripts.
  • Ability to work independently, design and execute research projects, and communicate scientific findings, with minimal supervision.


     

Pay and Benefits
 

Pay Range: $70,000 - $80,000; depending on education/qualifications/experience 

Time Appointment: 100% Appointment

Position Type: Faculty and P&A Staff 

Please visit the Office of Human Resources website for more information regarding benefit eligibility.

The University offers a comprehensive benefits package that includes:

  • Competitive wages, paid holidays, and generous time off
  • Continuous learning opportunities through professional training and degree-seeking programs supported by the Regents Tuition Benefit Program
  • Low-cost medical, dental, and pharmacy plans
  • Healthcare and dependent care flexible spending accounts
  • University HSA contributions
  • Disability and employer-paid life insurance
  • Employee wellbeing program
  • Excellent retirement plans with employer contribution
  • Public Service Loan Forgiveness (PSLF) opportunity
  • Financial counseling services 
  • Employee Assistance Program with eight sessions of counseling at no cost
  • Employee Transit Pass with free or reduced rates in the Twin Cities metro area

While our salary ranges provide a framework, it is important to note that most of the
time, the initial pay may not reach the maximum of the range. This approach ensures
that compensation reflects the value and unique contributions of each candidate while
maintaining equity within our organization. As part of our commitment to fair and
equitable compensation, please be aware that the salary offered to incoming candidates
will be based on their individual credentials and experience.

How To Apply
 

Applications must be submitted online. To be considered for this position, please click the Apply button and follow the instructions. You will have the opportunity to complete an online application for the position and attach a cover letter and resume or CV.

Required application materials: Resume.

This position will remain open until filled.

To request an accommodation during the application process, please e-mail employ@umn.edu or call (612) 624-8647.

Diversity
 

The University recognizes and values the importance of diversity and inclusion in enriching the employment experience of its employees and in supporting the academic mission.  The University is committed to attracting and retaining employees with varying identities and backgrounds.

The University of Minnesota provides equal access to and opportunity in its programs, facilities, and employment without regard to race, color, creed, religion, national origin, gender, age, marital status, disability, public assistance status, veteran status, sexual orientation, gender identity, or gender expression.  To learn more about diversity at the U:  http://diversity.umn.edu

Employment Requirements
 

Any offer of employment is contingent upon the successful completion of a background check. Our presumption is that prospective employees are eligible to work here. Criminal convictions do not automatically disqualify finalists from employment.

About University of Minnesota
 

The University of Minnesota, Twin Cities (UMTC)

The University of Minnesota, Twin Cities (UMTC), is among the largest public research universities in the country, offering undergraduate, graduate, and professional students a multitude of opportunities for study and research. Located at the heart of one of the nation's most vibrant, diverse metropolitan communities, students on the campuses in Minneapolis and St. Paul benefit from extensive partnerships with world-renowned health centers, international corporations, government agencies, and arts, nonprofit, and public service organizations.

At the University of Minnesota, we are proud to be recognized by Forbes as a Best Employer for Company Culture (2026), Best Employer for Women (2023), and Best Employer by State (2022-2026). In 2026, we also received Culture Excellence & Industry Awards recognition for employee appreciation and work-life flexibility.