Elvis Martis, PhD — Computational & Medicinal Chemist

Elvis Martis, PhD

Computational Chemist · Medicinal Chemistry · Drug Discovery

$ whoami
elvis — computational chemist

$ focus
molecular dynamics · free energy · structure-based drug design
protein–protein interactions · peptide design · QSAR

research

I use molecular simulation and structure-based computational methods to understand molecular recognition and make better drug-discovery decisions.

My research spans molecular dynamics, free-energy calculations, structure-based drug design, QSAR modelling, protein–protein interaction modulators, and computational peptide and protein design.

molecular dynamics

Atomistic simulations for protein–ligand interactions, conformational behaviour and mechanistic interpretation.

AMBERMDAnalysis

free-energy calculations

Free-energy methods for binding, mutations, resistance and molecular design hypotheses.

bindingmutations

structure-based drug design

Virtual screening, docking and structure-guided lead optimisation.

dockingscreening

protein & peptide design

Computational design of peptide binders and proteins with simulation-based evaluation.

RosettaProteinMPNN

selected work

protein–protein interaction discovery

Postdoctoral work at US2B, Nantes Université, combining docking, molecular dynamics and free-energy calculations for large-scale screening against protein–protein interfaces.

The campaign involved approximately 500,000 small-molecule hits.

computational peptide design

Designed novel peptide binders targeting protein–protein interactions and evaluated candidates with molecular simulations and free-energy calculations.

industry drug discovery

At ChemBio Discovery Inc., worked on early-phase small-molecule discovery, structure-based lead optimisation, molecular dynamics and free-energy calculations.

target → structure → docking/screening → MD → free energy → mechanistic analysis → design → experimental hypothesis

experience

period	role	organisation
Oct 2023 – Dec 2025	Postdoctoral Fellow	US2B · Nantes Université
Feb 2020 – Sept 2023	Assistant Professor	Bombay College of Pharmacy
Feb 2019 – Feb 2020	Computational Chemist	ChemBio Discovery Inc.

publications

Selected publications and chapters.

2025Martis EAF & Téletchéa S.
PLoS Computational Biology · 21(5), e1013030

2024Selected FEBS Letters research

2022Selected Chemico-Biological Interactions research

2022Selected Molecular Diversity research

book chapters

Transformation of QSAR by AI and ML — Springer, 2026.
Understanding Protein-Ligand Interactions Using State-of-the-Art Computer Simulation Methods — Academic Press, 2023.
Free Energy-Based Methods to Understand Drug Resistance Mutations — Springer, 2019.

teaching

I teach Organic and Medicinal Chemistry to pharmacy students and computational chemistry and drug design to master's and PhD students, including project supervision.

computational toolkit

area	tools
molecular dynamics	AMBER · MDAnalysis
structure-based design	Schrödinger · HADDOCK · PIPER
protein design	Rosetta · ProteinMPNN · Osprey
quantum chemistry	ORCA
cheminformatics	RDKit · Bio3D
programming	Python · BASH · Git

education

degree	field	period
Ph.D.	Pharmaceutical Chemistry	2015–2019
M. Pharm	Pharmaceutical Chemistry	2011–2013
Bachelor of Pharmacy	Pharmacy	2007–2011

recognition

2020–21 — Finalist, BiosolvelT Scientific Challenge.
2015 — Nvidia GPU Seeding Grant.
2014–16 — BASF SE Fellowship for Doctoral Studies.

contact

email: eafmartis@gmail.com
GitHub: github.com/elvismartis
LinkedIn: linkedin.com/in/elvisadrianmartis