Specializing in GPCR structure-based design, antiviral targets, non-equilibrium molecular dynamics, cryptic pockets, and next-generation angiotensin receptor blockers (bisartans). Project-based and retainer engagements for BIOTECH, PHARMA, and ACADEMIC partners.
High-value, hands-on computational chemistry support designed to amplify and de-risk discovery programs and generate clear, decision-ready results.
Focused and ultra-large virtual ligand screening (VLS), hit identification, lead optimization, multi-target campaigns, and rational design across GPCRs, viral proteases, and other disease targets, flexible-receptor docking, ensemble docking, covalent docking,drug-receptor residue interaction analysis, 2D and 3D drug interaction diagrams, .
GPU-accelerated MD, non-equilibrium / forced MD, steered MD, drug tunneling studies, membrane-integrated GPCR simulations, cryptic pocket exploration, and conformational analysis of receptor–ligand complexes, full trajectory analyses including binding free energy, RMSD, RMSF, RDF.
Deep expertise in AT1R gating, biased agonism, extracellular allosteric sites, receptor cross-binding, desensitization, and polypharmacology of sartans/bisartans.
Furin inhibition strategies, spike/ACE2 interactions, arginine–tetrazole recognition paradigms, and multi-viral (SARS-CoV-2, influenza, RSV) design concepts.
Library design and curation, ADMET profiling, structure similarity analysis, QSAR model development and deployment, and automated pipelines for compound prioritization.
Novel algorithm development (Python/Tcl), QM/MM chemical reaction modeling, expert reports for IP and due diligence, grant support, training, and ongoing scientific advisory retainers.
Demonstrated expanded receptor interactome (α-adrenergic, μ- and δ-opioid receptors) with implications for cardiovascular disease, addiction, and multi-target design. Published in Int. J. Mol. Sci. and related venues.
Advanced the physicochemical basis for tetrazole-containing ARBs and bisartans engaging arginine-rich viral motifs (furin cleavage sites, spike regions). Published in Pathogens.
Elucidated
W254 as a molecular gate promoting antiviral drug binding using
non-equilibrium MD. Directly relevant to cryptic-pocket and
host-protease targeting strategies. Published in CSBJ
Discovery and modeling of novel bisartans with dual cardiovascular/antiviral potential | Transforming Growth Factor Beta (TGFbeta) | Small-molecular animal venom antagonists | A first-in-class MAO-B antagonist concept for Parkinson’s disease. View MAO-B IP offering →
GPU-accelerated MD, non-equilibrium MD, VLS, docking, QM/MM, free-energy approaches, cryptic-pocket methods, polymer/membrane atomistic modeling.
Yasara Structure, Molsoft ICMpro, GROMACS-compatible workflows, ProteinsPlus, PASSer, CryptoSite/CryptoBank, and custom open-source pipelines.
Large-library handling, ADMET profiling, structure clustering, Python & Tcl/Tk automation, custom algorithm development, AI-augmented coding and analysis.
Clear written reports, publication-quality figures, decision-oriented recommendations, and optional knowledge-transfer or training sessions.
Emphasis on GPCR, antiviral, ARB/bisartan, and methods papers most relevant to prospective clients. Full list available on request.
Defined-scope CADD campaigns, MD deep-dives, or design cycles with clear deliverables and timelines.
Ongoing access for prioritization, interpretation, and rapid-response modeling support.
IP, due-diligence, grant, or mechanism-of-action reports suitable for external stakeholders.
Custom pipeline development and training so your team can operate independently.
Founder & Chief Scientific Officer of THERAmolecular, LLC. More than a decade of hands-on computational drug discovery experience spanning industry, academia, and independent consulting. Cross-disciplinary background in CADD, materials modeling, and biotech research management.
Known for mechanistic originality (molecular gates, cryptic pockets, non-equilibrium methods) and for delivering clear, publication-quality results that clients can act on.
Tell me a little about your needs. I typically respond within one business day.
New Mexico, USA · Available for remote engagements worldwide