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Computational Theoretical Chemist I

1910
Company1910
CategoryScience & Research
LocationBoston
RemoteOn-site (inferred)
EmploymentNot stated
LevelEntry
SalaryNot stated by the employer
Posted26 Jan 2026
Last verified31 Jul 2026
SourceEmployer career page (greenhouse)
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Description
Company Overview   We are the only AI-native biotech, pioneering small and large molecule therapeutics discovery by integrating massive multimodal data, frontier AI models, and high-throughput lab automation into an infrastructure for AI-enabled drug discovery.   We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers, operators, innovators, drug developers, business professionals, and technologists.    Join us to build the world’s first AI infrastructure for tech-enabled drug discovery and to deliver a pipeline of diverse drug modalities for all major disease areas.   Computation is revolutionizing drug discovery. Advances in big chemical data, massive computing power, artificial intelligence, and molecular dynamics simulations are changing the way we develop new drugs. At 1910 , we put computation at the heart of drug discovery, blending expertise in computational chemistry, structural biology, pharmacology, data science, and software engineering to develop drugs for previously undruggable targets.   Role Description   Own computational theoretical chemistry programs across therapeutic modalities, disease targets, and indications   Ensure effective collaboration with the Biology, and Medicinal Chemistry   teams by providing key computational chemistry insights to aid in the Hit-to-Lead and Lead Optimization phases of drug discovery operations    Ensure effective collaboration with the ML Engineering and AI Research team by providing key computational chemistry insights to aid in the development of AI/ML models for drug discovery as well as the incorporation of those models into drug discovery operations   Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology   Partner to improve 1910’s existing process for progressing from computational hit to experimental hit to lead to drug candidate   Co-author provisional patents and  peer-reviewed research papers     Validate a cellular hit in a clinically relevant animal model of disease   Update provisional patents with the animal model data   Nominate a lead candidate for progression into IND-enabling studies   Attend and present research at conferences and events related to computational modeling in drug discovery     Qualifications   Ph.D. in computational chemistry or related discipline   In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both standard MD and enhanced sampling techniques such as metadynamics, umbrella sampling, and replica exchange MD, free energy simulations such as FEP and TI, and QM/MM methodologies for small and large molecular systems   Strong understanding of key concepts, including potential energy surfaces (PES), intermolecular and intramolecular forces/interactions, force fields, molecular properties, thermodynamic properties, solvation models (implicit/explicit), and conformational sampling   Proficiency in analyzing molecular properties such as solvation free energy, dipole moments, vibrational frequencies, electrostatic potential, charge distribution, and more   Deep knowledge of implicit and explicit solvent models, with extensive experience modeling solvent effects on molecular systems and chemical reactions in various environments   Extensive experience in using and troubleshooting software tools for QC calculations (e.g., OR
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