Refining protein structures is important because the accuracy of protein structures influences our understanding of its function and its interactions with other molecules, which can help design new drugs to target specific molecular interactions. Six different ways of determining the native structure of biomolecules were introduced. These methods perfectly mapped all the structural motifs in the studied systems and required unprecedented linear scaling. Easy integration to clustering or simulation data.

Technologies used: Python

The mystery of ion selectivity in electrolyte solutions has puzzled scientists for centuries with little known why nature is keen on selecting one ion over the other, known as the specific ions effect. This project allows users to predict specific ion effect (SIE) properties through magnitudes extracted from conceptual DFT to approximate the charge and radius of an ion with or without perturbed descriptors and using different models of charge transfer in solution.

Technologies used: Python

md-starters provides sample code for preparing and analyzing molecular dynamics simulations, mainly for membrane proteins.

Technologies used: Python

This project delves in various statistical approaches and mathematical methods. Including correlation test, t-test, ANOVA, outlier selection, principle component analysis, regression test, and data visualization.

Technologies used: R