21 Computational Chemistry jobs in the United States

Our client is seeking a distinguished Principal Scientist in Computational Chemistry to lead advanced research initiatives. This senior role will involve employing cutting-edge computational methodologies to solve complex scientific problems, drive molecular design, and predict material properties. You will lead projects focused on drug discovery, materials science, or chemical process optimization, utilizing a diverse range of computational tools and techniques. Responsibilities include developing and validating computational models, collaborating with experimental scientists, interpreting simulation results, and contributing to strategic research direction. The ideal candidate possesses a deep theoretical understanding of quantum mechanics, molecular dynamics, and statistical mechanics, coupled with extensive experience in scientific software and high-performance computing environments. A strong publication record and a proven ability to mentor junior researchers are essential.
Key Responsibilities:

• Lead computational chemistry research projects, defining methodologies and research objectives.
• Develop and apply advanced computational models (e.g., DFT, MD, QM/MM) to investigate chemical systems.
• Design and execute simulations to predict molecular properties, reaction pathways, and material behavior.
• Collaborate closely with experimental chemists and biologists to integrate computational insights with empirical data.
• Interpret complex simulation results and translate them into actionable scientific understanding and design principles.
• Manage research projects, including timelines, resources, and budget.
• Contribute to the strategic direction of computational chemistry research within the organization.
• Mentor and guide junior computational scientists and researchers.
• Author high-impact scientific publications and present findings at international conferences.
• Evaluate and implement new computational techniques and software tools.

Qualifications:

• Ph.D. in Computational Chemistry, Physical Chemistry, Theoretical Chemistry, or a related field.
• 10+ years of post-doctoral or industrial research experience in computational chemistry.
• Demonstrated expertise in quantum chemistry, molecular dynamics, and statistical mechanics.
• Proficiency with computational chemistry software packages (e.g., Gaussian, Schrodinger Suite, AMBER, GROMACS).
• Experience with high-performance computing (HPC) environments and parallel programming.
• Strong programming skills (e.g., Python, Fortran) and scripting for automation.
• Proven ability to lead research projects and drive scientific innovation.
• Excellent analytical, problem-solving, and critical thinking skills.
• Exceptional written and verbal communication skills, with a strong publication record.
• Experience in mentoring junior scientists is highly desirable.

This critical R&D role is based on-site at our facilities in Salt Lake City, Utah, US , requiring consistent collaboration with laboratory teams.

Our client, a cutting-edge life sciences research organization, is seeking a distinguished Principal Scientist specializing in Computational Chemistry to join their innovative, fully remote R&D team. This senior-level position will be at the forefront of drug discovery and development, utilizing advanced computational methods to design novel molecules, predict their properties, and guide experimental efforts. You will lead projects, develop new methodologies, and collaborate closely with experimental chemists, biologists, and pharmacologists. The ideal candidate possesses a profound understanding of quantum mechanics, molecular dynamics, cheminformatics, and machine learning applications in chemistry. This is a rare opportunity to make a significant scientific contribution in a dynamic and intellectually stimulating remote environment.

Responsibilities:

• Lead the design and execution of computational chemistry projects focused on small molecule drug discovery.
• Develop and apply state-of-the-art computational methodologies, including quantum mechanics, molecular dynamics, docking, and virtual screening.
• Analyze and interpret complex computational data to generate actionable insights for drug design.
• Collaborate with medicinal chemists to design and optimize lead compounds.
• Work with biologists and pharmacologists to understand structure-activity relationships (SAR) and structure-property relationships (SPR).
• Develop and validate predictive models for ADMET properties.
• Contribute to the development of novel computational tools and algorithms.
• Stay current with the latest scientific literature and advancements in computational chemistry and related fields.
• Mentor junior scientists and guide research direction.
• Present research findings at internal meetings and external scientific conferences.

Qualifications:

• Ph.D. in Computational Chemistry, Physical Chemistry, Chemical Physics, or a related field.
• Minimum of 10 years of post-doctoral research experience in computational chemistry, with a strong publication record.
• Extensive expertise in quantum mechanical calculations (e.g., DFT) and molecular mechanics force fields.
• Proficiency with computational chemistry software packages (e.g., Schrödinger Suite, Gaussian, AMBER, GROMACS).
• Strong knowledge of cheminformatics, QSAR, and machine learning techniques applied to drug discovery.
• Experience with scripting languages (e.g., Python) for data analysis and workflow automation.
• Excellent analytical, problem-solving, and critical thinking skills.
• Outstanding communication and presentation skills, with the ability to explain complex concepts to diverse audiences.
• Proven ability to lead research projects and work independently in a remote setting.
• Experience in pharmaceutical or biotech R&D is highly desirable.

This role offers the chance to drive scientific innovation from anywhere in the US, with a focus on impactful research in drug discovery. Our client fosters a culture of scientific rigor and collaboration, supporting professional growth.

Our client, a pioneering biotechnology firm at the forefront of innovative drug discovery, is seeking a visionary Principal Scientist, Computational Chemistry to join their fully remote research team. This role is a unique opportunity for a seasoned computational chemist to shape the future of therapeutic development from the comfort of their home office. You will leverage cutting-edge computational tools and methodologies to design novel molecules, predict their properties, and guide experimental efforts. Your expertise will be critical in accelerating the drug discovery pipeline, focusing on areas such as hit identification, lead optimization, and structure-based drug design. This position requires a deep understanding of cheminformatics, molecular modeling, quantum mechanics, and data science principles applied to drug discovery. You will collaborate closely with medicinal chemists, structural biologists, and pharmacologists, providing crucial in silico insights and driving data-driven decision-making. The ideal candidate possesses exceptional problem-solving skills, a strong publication record, and a proven ability to communicate complex scientific concepts clearly and effectively to diverse audiences. As a Principal Scientist, you will also be expected to mentor junior team members, contribute to the strategic direction of research programs, and stay at the forefront of advancements in computational chemistry and artificial intelligence in drug discovery. This remote-first role demands proactive communication, self-motivation, and a strong commitment to collaborative excellence in a virtual environment.

Responsibilities:

• Lead the design and execution of computational chemistry projects for drug discovery programs.
• Develop and apply advanced molecular modeling, virtual screening, and cheminformatics techniques.
• Utilize quantum mechanics and molecular mechanics simulations to predict molecular properties and reaction pathways.
• Collaborate with experimental scientists to interpret results and guide the synthesis of novel compounds.
• Contribute to hit-to-lead and lead optimization efforts by providing in silico design recommendations.
• Develop and maintain robust data analysis pipelines and visualization tools for large datasets.
• Stay abreast of the latest computational chemistry software, algorithms, and AI/ML applications in drug discovery.
• Mentor and guide junior computational chemists and research associates.
• Present research findings and strategic recommendations to project teams, management, and at scientific conferences.
• Contribute to patent applications and scientific publications.
• Ensure all computational activities adhere to intellectual property protection and data security standards.

Qualifications:

• Ph.D. in Computational Chemistry, Cheminformatics, Theoretical Chemistry, or a closely related field.
• A minimum of 8 years of relevant industry experience in pharmaceutical or biotechnology research.
• Demonstrated expertise in molecular modeling, docking, pharmacophore modeling, QSAR, and molecular dynamics simulations.
• Proficiency with computational chemistry software packages (e.g., Schrodinger Suite, MOE, Amber, GROMACS) and visualization tools (e.g., PyMOL, Chimera).
• Strong programming skills in Python and experience with data science libraries (e.g., RDKit, Pandas, NumPy).
• Familiarity with machine learning techniques applied to chemical and biological data.
• Excellent analytical, problem-solving, and communication skills, with a track record of impactful scientific contributions.
• Proven ability to lead research projects and collaborate effectively in a remote, cross-functional team environment.
• Experience in structure-based drug design and fragment-based drug discovery is highly desirable.

By clicking the "Apply" button, I understand that my employment application process with Takeda will commence and that the information I provide in my application will be processed in line with Takeda's Privacy Notice and Terms of Use . I further attest that all information I submit in my employment application is true to the best of my knowledge.
**Job Description**
At Takeda, we are a forward-looking, world-class R&D organization that unlocks innovation and delivers transformative therapies to patients. By focusing R&D efforts on three therapeutic areas and other targeted investments, we push the boundaries of what is possible to bring life-changing therapies to patients worldwide.
**_Objective / Purpose:_**
This role will play a pivotal role in discovering first-/best-in-class small molecules, bifunctional degraders, and RNA/oligonucleotides by leveraging computational chemistry and cheminformatics methods to design molecules as well as providing scientific mentoring and leadership to junior members of the team. The person will be tightly integrated into the computational chemistry team and also provide timely and innovative designs and support to our drug discovery programs. Additionally, the role will collaborate closely with global chemistry, structural biology, DMPK, and safety experts for molecular design and help to define a roadmap for computational tools that empower medicinal chemists in their design efforts. While the role will focus on a specific set of programs at any point in time, the drug discovery programs span Takeda's therapeutic areas, including oncology, neuroscience, gastroenterology, and inflammation.
**_Accountabilities:_**
+ Co-design molecules for several drug discovery programs across various modalities including small molecules, molecular glues, degraders, and RNA/oligonucleotides
+ Demonstrate expert understanding of computational chemistry principles and their application within a multidisciplinary drug discovery environment
+ Provide crucial technical knowledge and input to project teams to drive decision-making in drug discovery projects by applying in-depth knowledge of structure-activity relationships (SAR), target biology, and predictive methods for assessing on- and off-target activity, physical properties, pharmacokinetics / pharmacodynamics (PK/PD), and synthetic feasibility
+ Implement and execute innovative computational methodologies and tools such as AI-based drug discovery, state-of-the-art commercial and open-source software tools/methods
+ Mentor junior computational chemists on molecular design best practices
+ Open to traveling and spending time on both sites as required
+ Serve as a trusted thought partner, helping to drive ideation and execution of innovative chemistry strategies that meet Takeda's therapeutic goals
**_Education & Competencies (Technical and Behavioral):_**
The ideal candidate will have demonstrated experience impacting drug discovery exemplified by delivering molecules to the clinic, leveraging cutting-edge physics-based modeling, AI/ML-driven approaches, and generative chemistry, collaborating effectively with biologists, structural biologist, pharmacologists, DMPK scientists as well as leading and mentoring computational chemistry teams.
- PhD in Computational Chemistry, Chemical Physics, Medicinal Chemistry, or related disciplines, with 20+ years of experience in pharmaceutical or biotech
- Deep expertise in structure-based design, ligand-based design, and cheminformatics with a strong background in medicinal chemistry principles
- Proven track record in using computational methods to drive small molecule drug discovery, from hit identification to clinical candidate selection
- Extensive knowledge of computational chemistry tools, including docking, molecular dynamics, FEP, QSAR modeling, and generative AI
- Strong programming and scripting skills (e.g., Python, R, C/C++) with experience in building and automating computational workflows
- Strong publication record demonstrating innovative contributions to computational chemistry and drug discovery
**ADDITIONAL INFORMATION:**
+ The position will be based in Cambridge, MA.This position is currently classified as "hybrid" by Takeda's Hybrid and Remote Work policy.
**Takeda Compensation and Benefits Summary**
We understand compensation is an important factor as you consider the next step in your career. We are committed to equitable pay for all employees, and we strive to be more transparent with our pay practices.
**For Location:**
Boston, MA
**U.S. Base Salary Range:**
$208,200.00 - $327,140.00
The estimated salary range reflects an anticipated range for this position. The actual base salary offered may depend on a variety of factors, including the qualifications of the individual applicant for the position, years of relevant experience, specific and unique skills, level of education attained, certifications or other professional licenses held, and the location in which the applicant lives and/or from which they will be performing the job. The actual base salary offered will be in accordance with state or local minimum wage requirements for the job location.
U.S. based employees may be eligible for short-term and/ or long-term incentives. U.S. based employees may be eligible to participate in medical, dental, vision insurance, a 401(k) plan and company match, short-term and long-term disability coverage, basic life insurance, a tuition reimbursement program, paid volunteer time off, company holidays, and well-being benefits, among others. U.S. based employees are also eligible to receive, per calendar year, up to 80 hours of sick time, and new hires are eligible to accrue up to 120 hours of paid vacation.
**EEO Statement**
_Takeda is proud in its commitment to creating a diverse workforce and providing equal employment opportunities to all employees and applicants for employment without regard to race, color, religion, sex, sexual orientation, gender identity, gender expression, parental status, national origin, age, disability, citizenship status, genetic information or characteristics, marital status, status as a Vietnam era veteran, special disabled veteran, or other protected veteran in accordance with applicable federal, state and local laws, and any other characteristic protected by law._
**Locations**
Boston, MA
**Worker Type**
Employee
**Worker Sub-Type**
Regular
**Time Type**
Full time
**Job Exempt**
Yes
It is unlawful in Massachusetts to require or administer a lie detector test as a condition of employment or continued employment. An employer who violates this law shall be subject to criminal penalties and civil liability.

Our client, a renowned research institution, is actively seeking a Senior Research Scientist specializing in Computational Chemistry. This critical on-site role is based at our advanced research facility in Durham, North Carolina, US . You will lead cutting-edge research projects focused on molecular modeling, cheminformatics, and data science to accelerate drug discovery and materials science innovation. Your work will involve developing and applying sophisticated computational methods to understand complex chemical and biological systems. This position demands a highly motivated individual with a passion for scientific exploration and a proven ability to drive research outcomes.

Responsibilities:

• Design and execute computational chemistry studies using advanced simulation techniques (e.g., DFT, MD).
• Develop and apply novel computational methodologies for molecular modeling, drug design, and materials science.
• Analyze large datasets to identify patterns, predict properties, and generate hypotheses.
• Collaborate closely with experimental chemists, biologists, and materials scientists to integrate computational findings.
• Develop and maintain cheminformatics databases and workflows.
• Utilize high-performance computing (HPC) resources efficiently for complex simulations.
• Interpret simulation results and present findings clearly to both technical and non-technical audiences.
• Publish research in peer-reviewed journals and present at scientific conferences.
• Mentor junior researchers and guide their scientific development.
• Stay abreast of the latest advancements in computational chemistry, cheminformatics, and related fields.
• Contribute to grant writing and funding proposals.
• Ensure the integrity and reproducibility of research data.

Qualifications:

• Ph.D. in Computational Chemistry, Cheminformatics, Physical Chemistry, or a related field.
• 5+ years of post-doctoral or industry research experience in computational chemistry.
• Proven expertise in molecular modeling techniques, quantum mechanics, and/or molecular dynamics simulations.
• Proficiency in programming languages such as Python, and experience with scientific computing libraries.
• Hands-on experience with computational chemistry software packages (e.g., Gaussian, Schrodinger Suite, Amber, GROMACS).
• Familiarity with cheminformatics tools and databases (e.g., RDKit, PubChem).
• Strong data analysis and visualization skills.
• Excellent problem-solving abilities and a critical scientific mindset.
• Exceptional written and verbal communication skills for collaboration and dissemination of results.
• Experience with Linux/Unix environments and HPC clusters is essential.
• A strong publication record in reputable scientific journals is highly desirable.

This is a pivotal opportunity for a dedicated scientist to make significant contributions to groundbreaking research. The role requires your dedicated presence at our state-of-the-art facility in Durham, North Carolina, US .

Our client is seeking a highly distinguished Principal Research Scientist with expertise in Computational Chemistry to join their innovative research and development team in Columbus, Ohio . This position operates on a hybrid model, requiring your presence in the lab for collaborative work and experimental validation, while allowing for remote flexibility for data analysis and modeling. You will lead critical research projects focused on designing and predicting the properties of novel chemical entities. Your role will involve developing advanced computational models, performing simulations, and integrating computational findings with experimental data to accelerate discovery and development pipelines. The ideal candidate will have a strong publication record, deep expertise in quantum mechanics or molecular dynamics, and a proven ability to lead complex research initiatives.

Responsibilities:

• Lead and execute cutting-edge research projects in computational chemistry, focusing on molecular design, property prediction, and reaction mechanisms.
• Develop, refine, and validate advanced computational models and simulation methodologies (e.g., DFT, molecular dynamics, QSAR).
• Analyze and interpret complex simulation data, translating computational insights into actionable recommendations for experimental chemists.
• Collaborate closely with experimental research teams to guide synthesis and testing strategies based on computational predictions.
• Stay abreast of the latest advancements in computational chemistry software, algorithms, and theoretical approaches.
• Prepare high-quality manuscripts for publication in peer-reviewed journals and present findings at scientific conferences.
• Mentor and guide junior computational chemists and collaborate effectively with cross-functional R&D teams.
• Contribute to the strategic direction of computational chemistry research within the organization.
• Manage project timelines and resources effectively.
• Ensure the rigorous application of scientific principles and best practices in all computational endeavors.

Qualifications:

• Ph.D. in Computational Chemistry, Theoretical Chemistry, Physical Chemistry, or a related field.
• A minimum of 8 years of relevant post-doctoral and/or industry experience, with a significant portion dedicated to leading research projects.
• Extensive experience with computational chemistry software packages (e.g., Gaussian, Schrödinger, Amber, GROMACS).
• Proven expertise in quantum mechanical calculations and/or molecular dynamics simulations.
• Strong background in developing and applying computational methods for property prediction, virtual screening, or reaction mechanism studies.
• Demonstrated success in publishing research in leading scientific journals and presenting at international conferences.
• Excellent analytical, problem-solving, and critical thinking skills.
• Exceptional verbal and written communication skills, with the ability to effectively convey complex scientific concepts to diverse audiences.
• Experience working in a hybrid environment, demonstrating productivity both remotely and on-site.
• Must be able to work effectively in our Columbus, Ohio facility as needed.

This is a pivotal opportunity to shape the future of chemical discovery and development through advanced computational approaches. If you are a visionary scientist looking to lead impactful research, we invite you to apply.

Our client, a globally recognized pharmaceutical research company, is seeking a highly accomplished Senior Research Scientist specializing in Computational Chemistry to join their fully remote R&D team. This position is crucial for advancing drug discovery and development through the application of sophisticated computational methods. You will lead research projects, design virtual screening campaigns, develop predictive models for molecular properties, and optimize lead compounds. The ideal candidate will possess a Ph.D. in Computational Chemistry, Chemistry, or a related field, with extensive experience in molecular modeling, cheminformatics, quantum mechanics, and molecular dynamics. You will collaborate closely with medicinal chemists, biologists, and other computational scientists to accelerate the discovery of novel therapeutics. Responsibilities include using and developing advanced computational tools, analyzing large datasets, and presenting findings to internal teams and external collaborators. This role offers a unique opportunity to contribute to life-saving drug development from the comfort of your remote workspace, influencing the direction of innovative research programs.

Key Responsibilities:

• Lead and execute computational chemistry projects in support of drug discovery and development.
• Design and implement virtual screening strategies to identify novel drug candidates.
• Develop and apply molecular modeling, docking, and molecular dynamics simulations.
• Utilize and develop quantitative structure-activity relationship (QSAR) models.
• Collaborate with medicinal chemists to guide compound design and optimization.
• Analyze large datasets and interpret computational results to guide experimental work.
• Stay current with the latest advancements in computational chemistry and drug discovery techniques.
• Contribute to scientific publications and present research findings at conferences.
• Develop and maintain computational workflows and databases.

Qualifications:

• Ph.D. in Computational Chemistry, Chemistry, Chemical Biology, or a related quantitative field.
• Minimum of 7 years of post-doctoral or industry experience in computational chemistry applied to drug discovery.
• Expertise in molecular modeling software (e.g., Schrodinger, MOE, Discovery Studio) and simulation techniques.
• Proficiency in programming languages such as Python, Perl, or C++.
• Strong knowledge of cheminformatics, QSAR, and structure-based drug design.
• Experience with quantum mechanical calculations and their applications is highly desirable.
• Excellent analytical, problem-solving, and critical thinking skills.
• Strong written and verbal communication skills, with the ability to explain complex computational concepts.
• Ability to work independently and collaboratively in a remote research environment.

Join our world-class remote team and drive innovation in pharmaceutical research.

Our client is a pioneering force in scientific innovation, seeking a highly skilled Principal Research Scientist specializing in Computational Chemistry for a fully remote position. This role is designed for an expert who can drive impactful research and development from anywhere within the United States. As a remote-first organization, we provide the tools and collaborative environment for you to excel. You will lead advanced computational modeling and simulation efforts to accelerate the discovery and design of novel materials and chemical processes. This position demands a deep understanding of theoretical chemistry, high-performance computing, and data analysis.

Responsibilities:

• Lead the development and application of advanced computational chemistry methodologies, including quantum mechanics, molecular dynamics, and QM/MM approaches.
• Design and execute complex simulations to predict molecular properties, reaction pathways, and material behavior.
• Collaborate with experimental chemists and materials scientists to guide research efforts and interpret results.
• Develop and implement novel algorithms and software tools to enhance computational efficiency and accuracy.
• Analyze large datasets generated from simulations and experiments, identifying key insights and trends.
• Contribute to the publication of research findings in peer-reviewed journals and present at scientific conferences.
• Secure external funding through grant applications and proposal writing.
• Mentor and guide junior computational chemists and research associates.
• Stay abreast of the latest advancements in computational chemistry, theoretical physics, and related fields.
• Ensure robust documentation of research protocols, methodologies, and results.

Qualifications:

• Ph.D. in Chemistry (Computational, Theoretical) or a closely related field.
• Minimum of 8 years of experience in computational chemistry research, with a strong publication record.
• Expertise in various computational chemistry software packages (e.g., Gaussian, VASP, LAMMPS, Schrodinger).
• Proficiency in programming languages commonly used in scientific computing (e.g., Python, C++, Fortran).
• Extensive experience with high-performance computing (HPC) environments and parallel programming.
• Strong understanding of quantum mechanics, statistical mechanics, and condensed matter physics.
• Proven ability to lead research projects and mentor scientific staff.
• Excellent problem-solving, analytical, and critical thinking skills.
• Exceptional written and verbal communication skills for technical reporting and presentation.
• Ability to work independently and collaboratively in a distributed, remote environment.

This role is conceptually based in Colorado Springs, Colorado, US , but is entirely remote.

Our client, a leading organization in chemical research and digital transformation, is seeking a Software Engineer - Cheminformatics and Computational Chemistry to join their team. As a Software Engineer, you will be part of the cheminformatics and computational chemistry department supporting innovative scientific initiatives. The ideal candidate will have strong analytical skills, a collaborative mindset, and a passion for scientific innovation, which will align successfully in the organization.
**Job Title:** Software Engineer - Cheminformatics and Computational Chemistry
**Location: Columbus, OH**
**What's the Job?**
+ Lead the design and development of cheminformatics software, services, and APIs to improve chemical data workflows.
+ Apply advanced computational chemistry techniques to model stereochemistry, coordination chemistry, and molecular interactions.
+ Architect and implement reusable frameworks for chemical data processing, search, and visualization.
+ Collaborate with product owners, subject matter experts, and developers to deliver high-impact solutions in Agile environments.
+ Lead a team of skilled scientists and engineers, fostering a culture of innovation, collaboration, and continuous learning.
**What's Needed?**
+ PhD or Master's degree in Chemistry, Cheminformatics, Computational Chemistry, or a related field (or equivalent experience).
+ 10+ years of experience in cheminformatics, computational chemistry, or scientific software engineering.
+ Strong programming skills in Java, Python, JavaScript, and familiarity with cheminformatics libraries such as RDKit or Open Babel.
+ Experience with MEAN/MERN stacks, AWS, Docker, Git, Jenkins, and automated testing frameworks.
+ Deep understanding of stereochemistry, coordination chemistry, and molecular modeling.
**What's in it for me?**
+ Opportunity to lead innovative projects at the forefront of chemical informatics.
+ Collaborate with a diverse and talented team of scientists and engineers.
+ Engage in continuous learning and professional development.
+ Work in a dynamic environment that values innovation and collaboration.
+ Contribute to impactful scientific advancements in the chemical industry.
If this is a role that interests you and you'd like to learn more, click apply now and a recruiter will be in touch with you to discuss this great opportunity. We look forward to speaking with you!
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