Computational Biophysicist

An exciting opportunity has arisen to join a recently funded, early-stage biotechnology company developing a highly ambitious programmable therapeutics platform for oncology.

The company is building a new class of target-selective therapeutic systems designed to act only in disease-relevant cellular contexts. At the core of the platform is precise control of protein behaviour, where conformational dynamics, allosteric regulation and engineered activation mechanisms are central to therapeutic performance.

Having recently secured seed funding, the company is now expanding its technical team and is looking for its first dedicated computational biophysics hire. This is a rare opportunity to establish the simulation capability within a fast-moving biotech environment, working directly at the interface of computational chemistry, protein engineering, structural biology and experimental validation.

Why Join?

• Join a recently seed-funded biotech at a pivotal stage of platform and pipeline development

• Become the company’s first dedicated computational biophysics hire

• Build and shape the simulation strategy for a novel programmable therapeutics platform

• Work on protein systems where allostery, conformational dynamics and engineered activation are central to function

• Translate atomistic simulation insights into real therapeutic construct design decisions

Job Title: Computational Biophysicist - molecular and protein dynamics

Location: Remote or London, Hybrid

Reports to: CTO

Salary: Competitive, dependent on experience

About the Role

As Computational Biophysicist you will use atomistic simulation to understand, predict and engineer allosteric behaviour in therapeutic proteins.

This is a highly technical role for someone who thinks in energy landscapes, conformational ensembles and allosteric communication pathways - not just amino acid substitutions. You will work closely with construct engineering and biology teams to translate simulation insights into testable hypotheses that can be validated in the wet lab or through CRO partners.

You will be responsible for developing and maintaining the computational workflows that help the company understand how engineered protein systems behave, how conformational states can be controlled, and how designed variants may perform before they are built and tested experimentally.

Key responsibilities will include:

• Performing atomistic molecular dynamics simulations to characterise protein conformational landscapes and allosteric communication pathways

• Designing and executing enhanced-sampling and free-energy calculations to evaluate engineered protein variants

• Translating computational predictions into actionable construct design hypotheses for wet-lab validation

• Working closely with construct engineering and biology teams to close the simulation-to-experiment loop

• Developing and maintaining simulation workflows, analysis pipelines and computational infrastructure

• Applying biophysical insight to understand conformational activation, engineered control mechanisms and protein behaviour

• Evaluating the strengths, limitations and failure modes of simulation outputs to guide robust decision-making

• Supporting the broader platform strategy by helping prioritise variants and design concepts for experimental testing

Desired Qualifications and Experience

• PhD in Computational Biophysics, Biophysical Chemistry, Computational Chemistry or a closely related field

• Deep, hands-on experience with atomistic molecular dynamics using production engines such as GROMACS, AMBER, OpenMM or NAMD

• Strong command of system preparation, including force-field selection, protonation states, solvation and ion placement

• Experience developing equilibration protocols and assessing sampling quality, convergence and simulation reliability

• Demonstrated expertise in enhanced-sampling and free-energy methods

• Strong understanding of the limitations and failure modes associated with enhanced-sampling and free-energy calculations

• Strong intuition for protein allostery, conformational dynamics and energy landscapes

• Fluency in the Python scientific stack, including tools such as MDAnalysis, MDTraj, NumPy and SciPy

• Track record of translating computational or theoretical proposals into experimentally validated outcomes

Preferred Experience

• Familiarity with CRISPR/Cas structural biology and conformational activation mechanisms

• Experience integrating structure prediction tools, such as AlphaFold2 or AlphaFold3, into molecular dynamics workflows

• Experience incorporating cryo-EM data into simulation workflows

• Experience running GPU-accelerated molecular dynamics at scale on cloud infrastructure, such as AWS or GCP

• Background in protein engineering, enzyme engineering or computational protein design

• Comfort operating as the first simulation scientist within a small, fast-moving team

This is an excellent opportunity for a computational biophysicist to join a recently funded oncology biotech at an early and highly influential stage. You will have the opportunity to build the simulation capability from the ground up, directly influence therapeutic construct design, and help engineer protein systems where conformational control is central to therapeutic function.

To apply, please submit an updated CV for consideration.