FEPrepare

Basic information

Marketing information

Description

FEP prepare is a webserver, which automates the set-up procedure for performing NAMD/FEP simulations. ‚ÄčAutomating free energy perturbation calculations is a step forward to delivering high throughput calculations for accurate predictions of relative binding affinities before a compound is synthesized, and consequently save enormous time and cost.

Tagline

FEP prepare is a webserver which automates the set-up procedure for performing NAMD/FEP simulations.

Logo

https://catalogue.ni4os.eu/img/FEPrepare-Logo.png

Multimedia

https://catalogue.ni4os.eu/mov/FEPrepare-Multimedia.mp4

logo

Classification information

Scientific domain

Natural Sciences Engineering & Technology

Scientific subdomain

Chemical Sciences Chemical Engineering

Category

Software

Subcategory

Platform

Target users

Research Groups Businesses Innovators Students Research Projects Researchers Research Organisations

Access type

Virtual

Access mode

Free

Tags

free energy perturbation calculations FEP drug design NAMD molecular dynamics simulations statistical mechanics dual topology file ligands protein inhibitors computational chemistry alchemistry

Management information

Geographical and language availability information

Geographical availability

Europe

Language availability

en

Resource location information

Resource geographic location

Greece (EL)

Resource owner

First name

Zoe

Last name

Cournia

E-mail

zcournia@bioacademy.gr

Phone

+302106597195

Position

Associate Professor

Organisation

Biomedical Research Foundation, Academy of Athens

Maturity information

Technology readiness level

TRL9

version: 1.2.1