Mirren White

PhD position in “Modeling and Simulation of Chemical Senses”, FZ Juelich

Institute: Institute of Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich, Germany. Topic: Modeling and Simulation of Chemical Senses PI: Jr.-Prof. Mercedes Alfonso-Prieto   Aim and Scope:  Mammals have developed mechanisms to communicate chemical information from the environment inside the cell and provide an evolutionary advantage in avoiding or seeking the chemical signatures […]

Alchemical Free Energy Calculations for Nucleotide Mutations in Protein–DNA Complexes

This paper has recently been published in the Journal of Chemical Theory and Computation. Abstract Nucleotide-sequence-dependent interactions between proteins and DNA are responsible for a wide range of gene regulatory functions. Accurate and generalizable methods to evaluate the strength of protein–DNA binding have long been sought. While numerous computational approaches have […]