Work

Eudragit L100 Multi-Phase All-Atom MD Simulation - Raw Data and Trajectories

Year: 2026

Type: dataset

Abstract: Raw GROMACS .xvg data files, .xtc trajectories, .gro coordinates and figures for multi-phase all-atom MD simulation of Eudragit L100 submitted to RSC Pharmaceuticals 2025. Includes Phase 0 deprotonation series, Phase 0b plasticizer comparison (PEG400 vs TEC), Phase 1 TEC concentration optimization, Phase 2 multi-chain film, Phase 3 pH-switch, Phase 4 counterion effects, and Phase 5 concentration series. Simulations performed using GROMACS 2025.4, GAFF2 force field, SPC/E water on NVIDIA RTX 5050 GPU.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19471700

Authors: Ambudkar, Vaibhav, Chauhan, Rashmi, Ambudkar, Soham

Institutions: Birla Institute of Technology and Science, Pilani - Goa Campus, Birla Institute of Technology and Science, Pilani, Don Bosco College of Engineering

Language: English

Topic: Advanced Drug Delivery Systems

Subfield: Pharmaceutical Science

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W7152126095

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