RemoteLeaf Logo
Log in Sign up

Research Advisor, Computational Chemistry

2 months, 2 weeks ago
United States
Full-time
Lead
Data Scientist
Data Science and Analytics
Helm Machine Learning Python Rust
Apply Now
Xenon7

Xenon7

Xenon7 provides advanced AI solutions and consultancy services, leveraging a team of highly qualified experts and a strong emphasis on research and innovation to address complex industry challenges and enhance operational efficiency.

Internet Software & Services
Founded 2014
View All Jobs 14

Description

  • Perform molecular dynamics simulations of chemically modified oligonucleotide duplexes and single-stranded species to assess structural and thermodynamic effects of modifications.
  • Apply free energy methods such as FEP, thermodynamic integration, MM/PBSA, and MM/GBSA to predict binding affinity and duplex stability changes.
  • Develop and validate force field parameters for novel nucleotide analogs using quantum mechanical calculations.
  • Build cheminformatics descriptors and QSAR/QSPR models tailored to chemically modified oligonucleotides.
  • Collaborate with medicinal chemists and biologists to combine computational predictions with experimental SAR data.
  • Help identify optimal modification patterns that improve potency, selectivity, metabolic stability, and safety.
  • Contribute reusable computational workflows, data assets, and modeling platforms for cross-program learning.
  • Integrate computational outputs with the team’s machine learning models and broader RNA therapeutics portfolio.
  • Present findings to cross-functional teams and contribute to scientific strategy, publications, and patent applications.

Requirements

  • PhD in computational chemistry, physical chemistry, chemical physics, biophysics, or a closely related field.
  • Demonstrated expertise in molecular dynamics simulation of nucleic acids or chemically modified biopolymers.
  • Experience with free energy calculation methods applied to biomolecular systems.
  • Proficiency in cheminformatics toolkits such as RDKit or OpenEye, or commercial CADD platforms such as Schrödinger or MOE.
  • Strong programming skills in Python with experience in scientific computing libraries.
  • Familiarity with machine learning and AI methods applied to molecular sciences and predictive modeling.
  • Excellent written and oral communication skills for presenting complex results to diverse scientific audiences.
  • Experience with high-performance computing and/or cloud-based simulation environments.
  • Demonstrated ability to work collaboratively in cross-functional teams.
  • Experience with force field parameterization for non-standard nucleotide analogs, including QM-derived charge fitting and torsion parameter development.
  • Familiarity with quantum chemical methods such as DFT or ab initio analysis for modified nucleotides.
  • Understanding of how chemical modifications influence oligonucleotide structure, folding, conformational dynamics, and protein recognition.
  • Experience with machine learning approaches such as graph neural networks, molecular language models, or transformer-based architectures.
  • Familiarity with molecular representations for modified oligonucleotides such as HELM or extended SMILES.
  • Knowledge of oligonucleotide-specific ADME properties, including nuclease-mediated metabolism, plasma protein binding of phosphorothioate backbones, and endosomal escape.
  • Track record of peer-reviewed publications in computational chemistry applied to nucleic acids or modified biopolymers.
  • Deep understanding of nucleic acid structure and chemistry, including common therapeutic modifications such as 2’‑OMe, 2’‑F, 2’‑MOE, LNA/cET, phosphorothioate, and GalNAc conjugates.
  • Experience designing computational workflows that integrate with automated experimental platforms and high-throughput screening.
  • Proficiency in Rust or other systems-level languages is a plus.

Interested in this position?

Apply directly on the company website

Apply Now

Similar Roles

Greenhouse Software

Data Scientist

Greenhouse Software 251-1K Professional Services

Greenhouse is hiring a Data Scientist to join its Corporate Development and Analytics team, where the role turns product data into insights and data products that guide executive decision-making and long-term roadmap planning.

Canada Full-time Mid Level Data Scientist
$106k-$132k
GCP Git Python Snowflake SQL
14 hours, 45 minutes ago
Weekday

Biology & Biophysics Researchers (India, Part-time)

Weekday 11-50 Construction & Engineering

An AI lab client is hiring part-time life science researchers to help train and evaluate frontier AI systems on advanced biological and biophysical reasoning.

India Part-time Lead AI (Artificial Intelligence) Research Scientist
$0k-$0k
Machine Learning
15 hours ago
Weekday

Data Science Experts

Weekday 11-50 Construction & Engineering

A leading AI lab is hiring a Data Science professional to help develop and evaluate training data for Large Language Models focused on quantitative reasoning, statistics, and analytics.

United States Full-time Mid Level AI (Artificial Intelligence) Data Scientist
$146k-$208k
LLM Machine Learning Python R SQL
15 hours, 45 minutes ago
Enable Data

Data Scientist - Predictive Analytics & ML ( 10+ Years)

Enable Data 11-50 IT Services

Data Science Lead at a company focused on predictive analytics and machine learning, responsible for leading a team and delivering scalable ML solutions that turn business needs into actionable insights.

India Lead Data Scientist
Apache Spark Azure CI/CD Deep Learning Feature Engineering Machine Learning MLOps Python Scikit-learn XGBoost
15 hours, 45 minutes ago

You're on a roll! Sign up now to keep applying.

Sign Up

Already have an account? Log in

Used by 14,729+ remote workers