BioSpace · 1 day ago

2025 Molecular Profiling and Drug Delivery Computational Chemistry Intern

Massachusetts, United States

Internship, Full-time

Remote

Intern/New Grad

Start in 2025 Summer

Maximize your interview chances

BiotechnologyCommunities

Comp. & Benefits

Insider Connection @BioSpace

Discover valuable connections within the company who might provide insights and potential referrals.
Get 3x more responses when you reach out via email instead of LinkedIn.

Responsibilities

Conduct molecular dynamics simulations to calculate physicochemical properties such as lipophilicity which are correlated with permeability

Incorporate more accurate solvent models and enhanced sampling techniques into in-house lipophilicity methods

Analyze simulation data for correlations and predictive power for permeability and associated ADME properties

Qualification

Find out how your skills align with this job's requirements. If anything seems off, you can easily click on the tags to select or unselect skills to reflect your actual expertise.

Computational ChemistryMolecular DynamicsPythonQuantum MechanicsStructure-Property Relationship ModelingPhysicochemical Property PredictionStatistical MechanicsThermodynamicsEnhanced Sampling MethodsFree Energy CalculationsImplicit Solvent MethodsConformational Sampling

Required

Currently enrolled in university, pursuing a PhD in chemistry, chemical engineering, biological engineering, computational chemistry, or other related field

Must be enrolled in university for at least one semester following the internship

Knowledge in one or more areas of computational chemistry, such as molecular dynamics, quantum mechanics, structure-property relationship modeling, and physicochemical property prediction

Experience using open-source or commercial QM or MD packages, with the ability to build, integrate, and automate computational models from different programs

Working proficiency of Python

Preferred

Expected graduation date between December 2025 - July 2026

Fundamental knowledge of the following areas related to physics-based modeling: statistical mechanics, thermodynamics, quantum mechanics

Experience with one or more of the following computational methods: enhanced sampling methods, free energy calculations, implicit solvent methods, conformational sampling