Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

Anthopoulos, Athanasios, Pasqualetto, Gaia, Grimstead, Ian and Brancale, Andrea ORCID: 2014. Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect. Faraday Discussions 169 , pp. 323-342. 10.1039/C3FD00139C

[thumbnail of haptic driven.pdf]
PDF - Accepted Post-Print Version
Download (1MB) | Preview


In this paper, we describe a hybrid meta-heuristics method of energy minimization and conformational sampling and its application into our haptic-driven molecular modelling simulator. The proposed method has been designed to suit real-time molecular docking simulations, where the time-lapse between two successive ligand poses is relatively small. In these situations, the energy minimization problem becomes increasingly complex and chaotic. The algorithm is tuned to take advantage of recent advances in GPU computing with asynchronous kernel execution, which has allowed us to include full protein flexibility in the real-time interactive, haptic-driven simulations. Finally, in this paper, we will also discuss the implementation of such high-performance computing approaches in our software, discussing the results of our initial validation studies, highlighting the advantages and limitations of such interactive methodology.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Pharmacy
Computer Science & Informatics
Subjects: Q Science > QA Mathematics > QA75 Electronic computers. Computer science
R Medicine > RM Therapeutics. Pharmacology
Publisher: Royal Society of Chemistry
ISSN: 1359-6640
Date of First Compliant Deposit: 30 March 2016
Date of Acceptance: 13 March 2014
Last Modified: 07 Jan 2024 17:07

Citation Data

Cited 9 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item


Downloads per month over past year

View more statistics