RemoteLeaf Logo
Log in Sign up

Research Advisor, Computational Chemistry

1 month, 1 week 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 28

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

Outreach

Staff Data Scientist

Outreach 1K-5K Internet Software & Services

Outreach is hiring a Staff Data Scientist in Hyderabad to help build and improve AI-driven data science products that optimize customer engagement workflows across the revenue lifecycle.

India Full-time Lead Data Scientist
Apache Spark AWS C++ Databricks Generative AI Go Java Machine Learning Microservices MLflow Python Scala Statistics
1 hour, 2 minutes ago
Pulse Biosciences

Sr. Biostatistician

Pulse Biosciences 51-250 Health Care Providers & Services

Pulse Biosciences is hiring a Senior Biostatistician to support clinical study design, analysis, and regulatory evidence generation for its bioelectric medicine technologies across pre-market and post-market programs.

United States Full-time Senior Data Scientist
Python Statistics
2 hours, 39 minutes ago
AIP Connect

Senior Statistical Programmer - HEOR Consulting

AIP Connect 11-50 Professional Services

A boutique HEOR consulting firm in New York City is hiring a Senior Statistical Programmer to lead study design, analytics, and real-world data analyses that support pharmaceutical decision-making across disease areas.

United States Full-time Senior Data Scientist
$110k-$130k
Python R Statistics
2 hours, 51 minutes ago
P

Associate Research Scientist, Evidence Generation

Precision AQ 1001-5000 Business Consulting and Services

Precision Medicine Group is hiring an Associate Research Scientist to support primary data collection studies in its Evidence Generation team for pharmaceutical and biotech clients.

United States Full-time Junior Research Scientist
$66k-$94k
R
7 hours, 38 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