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89 Publications visible to you, out of a total of 89
Origin of Orthogonality of Strain-Promoted Click Reactions

Abstract

Not specified

Authors: Johannes A. Wagner, Davide Mercadante, Ivana Nikić, Edward A. Lemke, Frauke Gräter

Date Published: 2015

Publication Type: Journal

Dynamic Allostery of the Catabolite Activator Protein Revealed by Interatomic Forces

Abstract

Not specified

Authors: Maxime Louet, Christian Seifert, Ulf Hensen, Frauke Gräter

Date Published: 2015

Publication Type: Journal

Plasticity of an ultrafast interaction between nucleoporins and nuclear transport receptors

Abstract

Not specified

Authors: Sigrid Milles, Davide Mercadante, Iker Valle Aramburu, Malene Ringkjøbing Jensen, Niccolò Banterle, Christine Köhler, Swati Tyagi, Jane Clarke, Sarah L Shammas, Martin Blackledge, others

Date Published: 2015

Publication Type: Journal

Mechanism of Focal Adhesion Kinase Mechanosensing

Abstract

Not specified

Authors: Jing Zhou, Camilo Aponte-Santamaría, Sebastian Sturm, Jakob Tómas Bullerjahn, Agnieszka Bronowska, Frauke Gräter

Date Published: 2015

Publication Type: Journal

Macromolecular Entropy Can Be Accurately Computed from Force

Abstract (Expand)

A method is presented to evaluate a molecule’s entropy from the atomic forces calculated in a molecular dynamics simulation. Specifically, diagonalization of the mass-weighted force covariance matrix … produces eigenvalues which in the harmonic approximation can be related to vibrational frequencies. The harmonic oscillator entropies of each vibrational mode may be summed to give the total entropy. The results for a series of hydrocarbons, dialanine and a β hairpin are found to agree much better with values derived from thermodynamic integration than results calculated using quasiharmonic analysis. Forces are found to follow a harmonic distribution more closely than coordinate displacements and better capture the underlying potential energy surface. The method’s accuracy, simplicity, and computational similarity to quasiharmonic analysis, requiring as input force trajectories instead of coordinate trajectories, makes it readily applicable to a wide range of problems.

Authors: Ulf Hensen, Frauke Gräter, Richard H. Henchman

Date Published: 15th Oct 2014

Publication Type: Journal

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