List of works - Jim Pfaendtner

Assessing Generic Collective Variables for Determining Reaction Rates in Metadynamics Simulations

scientific article published on 17 February 2017

Biasing Smarter, Not Harder, by Partitioning Collective Variables into Families in Parallel Bias Metadynamics

article

Combining Molecular and Spin Dynamics Simulations with Solid-State NMR: A Case Study of Amphiphilic Lysine-Leucine Repeat Peptide Aggregates

scientific article published on 16 December 2019

Density functional tight-binding and infrequent metadynamics can capture entropic effects in intramolecular hydrogen transfer reactions

scientific article published on 01 April 2018

Design of Polyphosphate Inhibitors: A Molecular Dynamics Investigation on Polyethylene Glycol-Linked Cationic Binding Groups.

scientific article published on 14 March 2018

Diagnosing the Impact of External Electric Fields Chemical Kinetics: Application to Toluene Oxidation and Pyrolysis

scientific article published on 28 March 2019

Elucidating Molecular Design Principles for Charge-Alternating Peptides

scientific article published on 03 December 2019

Fantastic Liquids and Where To Find Them: Optimizations of Discrete Chemical Space

scientific article published on 19 April 2019

Inhibition of the Exoglucanase Cel7A by a Douglas-Fir-Condensed Tannin

scientific article published on 10 September 2018

Investigating the Role of Phosphorylation in the Binding of Silaffin Peptide R5 to Silica with Molecular Dynamics Simulations.

scientific article published on 5 October 2017

Lifting the Curse of Dimensionality on Enhanced Sampling of Reaction Networks with Parallel Bias Metadynamics

scientific article published on 2 April 2018

Mechanism of Competitive Inhibition and Destabilization of Acidothermus cellulolyticus Endoglucanase 1 by Ionic Liquids.

scientific article published on 9 November 2017

Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces

scientific article published on 22 April 2019

Peptoid backbone flexibility dictates its interaction with water and surfaces: A molecular dynamics investigation

scientific article published on 14 February 2018

Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data

scientific article published on 11 December 2020

Redefining the Protein-Protein Interface: Coarse Graining and Combinatorics for an Improved Understanding of Amino Acid Contributions to the Protein-Protein Binding Affinity

scientific article

Sequence-Structure-Binding Relationships Reveal Adhesion Behavior of the Car9 Solid-Binding Peptide: An Integrated Experimental and Simulation Study

scientific article published on 24 January 2020

Solid-State NMR and MD Study of the Structure of the Statherin Mutant SNa15 on Mineral Surfaces

scientific article published on 24 January 2019

Solvent oligomerization pathways facilitated by electrolyte additives during solid-electrolyte interphase formation

scientific article published on 21 September 2020

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry

scientific article published on 01 November 2020

Trimethylamine N-oxide-derived zwitterionic polymers: A new class of ultralow fouling bioinspired materials.