Postdoctoral Scientist / Scientist – Computational Biophysics & Molecular Simulation

About Anthroium

Anthroium is building a mechanistic "Virtual Human" platform to predict human drug exposure directly from molecular structure. Our approach integrates quantum chemistry, molecular simulation, mechanistic ADME modeling, and physiologically based pharmacokinetic (PBPK) simulation to enable accurate, scalable prediction of human pharmacokinetics while reducing reliance on animal studies during drug development.
Our mission is to transform state-of-the-art computational chemistry and molecular simulation into robust, automated drug discovery workflows that help pharmaceutical scientists make better decisions earlier in the drug development process.

Role Overview

We are seeking a highly motivated Postdoctoral Scientist / Scientist with expertise in computational biophysics, molecular simulation, or computational chemistry to help build Anthroium's molecular simulation platform.
Working directly with the founding team, you will develop robust computational workflows for predicting membrane permeability and other ADME-related processes using molecular dynamics simulations, enhanced sampling methods, and free energy calculations. Your work will help translate state-of-the-art computational techniques into scalable drug discovery workflows that integrate seamlessly with Anthroium's broader exposure prediction platform.

This is a highly collaborative role that sits at the intersection of molecular simulation, computational chemistry, and translational pharmacology. As one of the company's first computational scientists, you will have the opportunity to help shape both the scientific direction of the platform and the future of the company.

Key Responsibilities

• Develop robust molecular simulation workflows for predicting membrane permeability and other ADME-related processes.

• Design, implement, and optimize scalable molecular dynamics workflows using modern simulation platforms such as OpenMM.

• Apply enhanced sampling and free energy methods to investigate molecular transport and molecular interactions relevant to drug discovery.

• Benchmark computational workflows against experimental datasets and published studies to ensure scientific accuracy and robustness.

• Collaborate with computational chemistry, PBPK, and software engineering teams to integrate molecular simulation into Anthroium's Virtual Human platform.

• Contribute to scientific publications, patents, grant applications, and collaborations with academic and pharmaceutical partners.

• Help shape the scientific direction of Anthroium's molecular simulation platform as an early member of the computational sciences team.

Qualifications
Required

• Ph.D. in Computational Biophysics, Computational Chemistry, Biophysics, Chemical Engineering, Physics, Pharmaceutical Sciences, or a related field.

• Experience performing molecular dynamics simulations.

• Strong programming skills in Python.

• Experience working in Linux and high-performance computing environments.

• Excellent scientific communication and problem-solving skills.

• Ability to work independently in a collaborative, fast-paced research environment.

Preferred

• Experience with OpenMM, GROMACS, AMBER, CHARMM, or NAMD.

• Experience with membrane simulations or biomolecular simulations.

• Experience with enhanced sampling methods (e.g., umbrella sampling, replica exchange, metadynamics, adaptive biasing force).

• Experience with free energy calculations.

• Familiarity with GPU computing and cloud computing platforms (e.g., AWS).

• Experience developing automated computational workflows or scientific software.

• Experience in computational drug discovery or pharmaceutical research.

• Interest in working in an early-stage biotechnology startup.

What This Role Is Not

• This is not a routine molecular dynamics production role focused solely on running simulations.

• This is not a position centered on developing new molecular simulation algorithms.

This role is designed for a scientist who is excited about building robust computational workflows that transform advanced molecular simulation methods into practical tools for pharmaceutical research and drug discovery.
Why This Role Matters

This is a foundational scientific role at Anthroium. You will:

• Build molecular simulation capabilities that become a core part of Anthroium's Virtual Human platform.

• Help establish robust computational workflows for predicting membrane permeability and other key ADME processes.

• Work alongside experts in quantum chemistry and PBPK modeling to create an integrated platform for predicting human drug exposure.

• Contribute directly to technologies designed to accelerate drug discovery while reducing reliance on animal studies.

• Help shape the scientific direction of an emerging biotechnology company from its earliest stages.

Compensation

• Competitive salary (commensurate with experience).

• Meaningful equity opportunity.

• Flexible work environment.

• Conference travel and publication support.

• Opportunity for long-term scientific and professional growth within Anthroium.

Reporting Structure

• Reports directly to the CTO / Scientific Founder.

• Works closely with the Lead Translational PBPK Scientist and the broader computational sciences team.

Closing
If you are excited about applying molecular simulation to real-world drug discovery challenges—and want to help build robust computational workflows that advance the prediction of human drug exposure—we would love to hear from you.