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  • Fragment dissolved molecular dynamics

    An efficient method to locate binding sites : Fragment Dissolved Molecular Dynamics (fdMD) You can check more information at!divAbstract You can download the software from here Authors: Jaime Rubio, Cristian Privat, José M. Granadino-Roldán, Jordi Bonet, Maria Santos Tomas, Juan J. Perez 


    Brownian dynamics (BD) simulation program to study diffusion in crwoded media using the Chain Entanglement Softened Potential (CESP) model. The CESP model uses a shoulder-shaped potential that allows goes beyond the hard sphere model to study highly crowded systems as those present in the cells. The model can be parametrized by a unique parameter (Ur) […]

    Software development

    Here you will find a list of software developed or collaborated by IQTCUB members. – Biopolymer Diffusion in Crowded Media – Combinatorial-K-means-clustering – DFT exchange-correlation functionals, aimed at maximizing the accuracy in describing a broad set of properties of transition metal systems – Fragment dissolved molecular dynamics – Program for the Stereochemical Analysis of Molecular […]