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List of works by Michael L. Klein

A Transferable Coarse Grain Non-bonded Interaction Model For Amino Acids.

scientific article

A coarse-grain model for entangled polyethylene melts and polyethylene crystallization

scientific article published on 01 June 2019

A cyclic nucleotide-gated channel mutation associated with canine daylight blindness provides insight into a role for the S2 segment tri-Asp motif in channel biogenesis

scientific article

A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine

scientific article published on 17 October 2018

An atomistic model for simulations of the general anesthetic isoflurane

scientific article published in January 2010

An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations

scientific article

Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study

scientific article published on 20 December 2019

Asp44 stabilizes the Trp41 gate of the M2 proton channel of influenza A virus

scientific article published on 17 October 2013

Bioactive cell-like hybrids coassembled from (glyco)dendrimersomes with bacterial membranes

scientific article published on 16 February 2016

Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components

article published in the Proceedings of the National Academy of Sciences of the United States of America

C12E2Reverse Micelle: A Molecular Dynamics Study

Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment

scientific article (publication date: 2015)

Catalytic metal ions and enzymatic processing of DNA and RNA.

scientific article

Characterization of nonbiological antimicrobial polymers in aqueous solution and at water-lipid interfaces from all-atom molecular dynamics.

scientific article published in February 2006

Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides

scientific article

Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism.

scientific article

Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data

scientific article

Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes.

scientific article published in May 2010

Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin

scientific article published on 12 February 2020

Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB

scientific article published on 21 January 2015

Comparative sequence analysis suggests a conserved gating mechanism for TRP channels

scientific article published on 15 June 2015

Complex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect.

scientific article

Computer Simulations of Voltage-Gated Cation Channels ⬇️

scientific article published on March 29, 2012

Computer simulation studies of model biological membranes

scientific article

Computer simulation studies of self-assembling macromolecules.

scientific article published on 06 March 2012

Conduction in a biological sodium selective channel.

scientific article published on 27 March 2013

Controlling the conformation of arylamides: computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers

scientific article published in October 2004

Controlling the shape and flexibility of arylamides: a combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study

scientific article published in March 2006

Correction

scientific article published in December 2010

Correction

Counterion-assisted cation transport in a biological calcium channel

scientific article published on 05 August 2014

De novo design of antimicrobial polymers, foldamers, and small molecules: from discovery to practical applications

scientific article

De novo design of biomimetic antimicrobial polymers

scientific article

Dehydration of multilamellar fatty acid membranes: towards a computational model of the stratum corneum

scientific article

Design-functionality relationships for adhesion/growth-regulatory galectins

scientific article published on 04 February 2019

Different bonding type along each crystallographic axis: Computational study of poly(p-phenylene terephthalamide)

scientific article published on 4 May 2020

Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus

scientific article

Dissecting molecular aspects of cell interactions using glycodendrimersomes with programmable glycan presentation and engineered human lectins.

scientific article

Dissociation of hydrogen fluoride in HF(H(2)O)(7)

scientific article published on 01 March 2004

Divining the shape of nascent polymer crystal nuclei

scientific article published on 01 October 2019

Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?

scientific article published in November 2016

Effect of sensor domain mutations on the properties of voltage-gated ion channels: molecular dynamics studies of the potassium channel Kv1.2.

scientific article published on November 2010

Effects of the nonimmobilizer hexafluroethane on the model membrane dimyristoylphosphatidylcholine

scientific article

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

article

Electronic states in metal-ammonia solutions

scientific article

Embedded cholesterol in the nicotinic acetylcholine receptor

scientific article

Encapsulation of hydrophobic components in dendrimersomes and decoration of their surface with proteins and nucleic acids

scientific article published on 15 July 2019

Encoding biological recognition in a bicomponent cell-membrane mimic

scientific article published on 28 February 2019

Evolutionary imprint of activation: the design principles of VSDs

scientific article published on February 2014

Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations

scientific article published on 28 August 2013

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

scientific article published on 3 December 2009

Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations ⬇️

scientific article published on November 12, 2012

Exploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computation

scientific article

First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional

scientific article published on 13 December 2019

Flavonoids from Perovskia atriplicifolia and Their in Vitro Displacement of the Respective Radioligands for Human Opioid and Cannabinoid Receptors.

scientific article

Flipping in the pore: discovery of dual inhibitors that bind in different orientations to the wild-type versus the amantadine-resistant S31N mutant of the influenza A virus M2 proton channel.

scientific article

Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac

scientific article

Free-energy landscape of ion-channel voltage-sensor-domain activation

scientific article

Functional studies and modeling of pore-lining residue mutants of the influenza a virus M2 ion channel

scientific article published on February 2010

Gating Pore Currents are Common Defects of Two Nav1.5 Mutations in Patients with Mixed Arrhythmias and Dilated Cardiomyopathy

Gating pore currents and the resting state of Nav1.4 voltage sensor domains

scientific article

Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy

scientific article

General anesthetics predicted to block the GLIC pore with micromolar affinity

scientific article

Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination by Natural Variants of Human Lectins.

scientific article

High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction

scientific article

Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel ⬇️

scientific article published on May 9, 2012

Hydration structure of salt solutions from ab initio molecular dynamics ⬇️

scientific article published on January 7, 2013

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions

scientific article

Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

scientific article

Hydrogen-bonded water molecules in the M2 channel of the influenza A virus guide the binding preferences of ammonium-based inhibitors

scientific article

In-Silico Electrophysiology: On the Activation of Voltage-Gated Ion Channels using Molecular Dynamics Simulations

Initial response of the potassium channel voltage sensor to a transmembrane potential

scientific article published on February 2009

Interaction of the Inward Rectifier Potassium Channel Kir 2.2 with Phosphatidylserine

Intermediate states of the Kv1.2 voltage sensor from atomistic molecular dynamics simulations

scientific article

Investigating the Voltage Sensor Domains of Nav1.4, its Structural and Functional Properties via Histidine Scanning Mutagenesis

Ion Channel Sensing: Are Fluctuations the Crux of the Matter?

scientific article published on 13 February 2018

Isolation of Acacetin from Calea urticifolia with Inhibitory Properties against Human Monoamine Oxidase-A and -B.

scientific article published on 18 October 2016

Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission.

scientific article published on 7 August 2017

Large-scale molecular dynamics simulations of self-assembling systems

scientific article published in August 2008

Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites

scientific article published on 07 May 2018

Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory.

scientific article

Membrane-Mimetic Dendrimersomes Engulf Living Bacteria via Endocytosis

scientific article published on 18 July 2019

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics

scientific article published on 22 November 2011

Mimicking Biological Membranes with Programmable Glycan Ligands Self-Assembled from Amphiphilic Janus Glycodendrimers

scientific article published on 12 June 2014

Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations

scientific article published on 27 October 2006

Models for phosphatidylglycerol lipids put to a structural test

scientific article published on May 2009

Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms

scientific article

Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

scholarly article

Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2.

scientific article published on 21 July 2011

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes.

scientific article published in December 2015

Molecular dynamics simulations of voltage-gated cation channels: insights on voltage-sensor domain function and modulation

scientific article

Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene

scientific article published on 14 February 2020

Multiple Proton Confinement in the M2 Channel from the Influenza A Virus

scientific article

Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain

scientific article

New Glycosides and Trypanocidal Metabolites from Vangueria edulis

scientific article published on November 2015

Nontoxic membrane-active antimicrobial arylamide oligomers.

scientific article

Nuclear quantum effects on the structure and energetics of (H2O)6H+

scientific article published on 01 June 2005

On the role of water density fluctuations in the inhibition of a proton channel

scientific article published on 12 December 2016

Onion-like glycodendrimersomes from sequence-defined Janus glycodendrimers and influence of architecture on reactivity to a lectin

scientific article published on 19 January 2016

PIP2-Mediated Gating of the Inward Rectifier Potassium Channel Kir2.2

Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids.

scientific article published on 19 November 2010

Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales

scientific article published on 01 March 2019

Pore waters regulate ion permeation in a calcium release-activated calcium channel

scientific article published on 07 October 2013

Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration

scientific article published in January 2012

Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-grain Molecular Dynamics

scientific article

Probing the configurational space of a metalloprotein core: an ab initio molecular dynamics study of Duo Ferro 1 binuclear Zn cofactor

scientific article

Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation

scientific article published on 15 May 2020

Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites.

scientific article published on 17 July 2018

Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics

scientific article published on August 2013

Proton release from the histidine-tetrad in the M2 channel of the influenza A virus

scientific article published on 27 October 2014

Protonated clathrate cages enclosing neutral water molecules: (H+)(H2O)21 and (H+)(H2O)28

scientific article published on 01 February 2005

Quantum simulation studies of metal–ammonia solutions

scientific article (publication date: 15 May 1994)

Quantum simulation studies of singlet and triplet bipolarons in liquid ammonia

scientific article (publication date: 1993)

Reaction of a Programmable Glycan Presentation of Glycodendrimersomes and Cells with Engineered Human Lectins To Show the Sugar Functionality of the Cell Surface.

scientific article

Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes

scientific article published on 07 November 2018

Self-Sorting and Coassembly of Fluorinated, Hydrogenated, and Hybrid Janus Dendrimers into Dendrimersomes

scientific article

Self-assembly of Janus dendrimers into uniform dendrimersomes and other complex architectures

scientific article

Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers

scientific article

Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers.

scientific article published on 7 March 2017

Small molecule modulation of voltage gated sodium channels

scientific article published on 28 March 2017

Solution NMR Structure of a Designed Metalloprotein and Complementary Molecular Dynamics Refinement

scientific article

Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus ⬇️

scientific article published on January 9, 2013

Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus

scientific article

Structure of protonated water clusters: low-energy structures and finite temperature behavior

scientific article published on 01 January 2005

Structure of water at charged interfaces: a molecular dynamics study

scientific article published on 30 June 2014

Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine

scientific article published on 11 October 2019

Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study

scientific article published on 06 May 2014

TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism

scientific article published on 03 December 2019

The design and evaluation of heparin-binding foldamers

scientific article

The effect of proton disorder on the structure of ice-Ih: a theoretical study

scientific article published in October 2005

The membrane-bound state of K2P potassium channels

scientific article published in June 2010

Towards an understanding of complex biological membranes from atomistic molecular dynamics simulations

scientific article

Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion

scientific article

Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin

scientific article

Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design

scientific article published on 16 October 2015

Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations

scientific article published on 30 November 2016

United-Atom Acyl Chains for CHARMM Phospholipids

scientific article published on 16 May 2008

Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surface

scientific article published on 20 April 2015

Using collective variables to drive molecular dynamics simulations

article

Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11.

scientific article published in March 2005

Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture?

scientific article published on 05 December 2016

Zwitterionic lipid assemblies: molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field

scientific article

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