Micellar Composition Affects Lipid Accretion Kinetics in Molecular Dynamics Simulations: Support for Lipid Network Reproduction

Self-reproducing catalytic micelles as nanoscopic protocell precursors

(2021) Amit Kahana et al.   Nature Reviews Chemistry

Selection from a pool of self-assembling lipid replicators

(2020) Ignacio Colomer et al.   Nature Communications

Compositional heterogeneity confers selective advantage to model protocellular membranes during the origins of cellular life

(2020) Susovan Sarkar et al.   Scientific Reports

Direct Observation of Micelle Fragmentation via In Situ Liquid-Phase Transmission Electron Microscopy

(2020) Julia T. Early et al.   ACS Macro Letters

Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers

(2020) Shakhawath Hossain et al.   MOLECULAR PHARMACEUTICS

Organic Composomes as Supramolecular Aptamers

(2020) Tracey N. Bell et al.   ACS Omega

Prebiological Membranes and Their Role in the Emergence of Early Cellular Life

(2020) Susovan Sarkar et al.   JOURNAL OF MEMBRANE BIOLOGY

Dynamic Landscape in Self-Assembled Surfactant Aggregates

(2019) Veerendra Kumar Sharma et al.   LANGMUIR

Binding kinetics of ligands acting at GPCRs

(2019) David A. Sykes et al.   MOLECULAR AND CELLULAR ENDOCRINOLOGY

Mechanism of Micelle Birth and Death

(2019) Joshua A. Mysona et al.   PHYSICAL REVIEW LETTERS

Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

(2018) Jörg Baz et al.   CHEMIE INGENIEUR TECHNIK

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

(2018) Benjamin R. Jagger et al.   Journal of Physical Chemistry Letters

Systems protobiology: origin of life in lipid catalytic networks

(2018) Doron Lancet et al.   Journal of the Royal Society Interface

Molecular Dynamics Simulation for All

(2018) Scott A. Hollingsworth et al.   NEURON

Soft and dispersed interface-rich aqueous systems that promote and guide chemical reactions

(2018) Sandra Serrano-Luginbühl et al.   Nature Reviews Chemistry

Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition

(2017) Zhiye Tang et al.   Journal of Chemical Theory and Computation

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

(2017) Albert C. Pan et al.   Journal of Chemical Theory and Computation

Discrimination of Stereoisomers by Their Enantioselective Interactions with Chiral Cholesterol-Containing Membranes

(2017) Hironori Tsuchiya et al.   MOLECULES

The intrinsic rate constants in diffusion-influenced reactions

(2016) Adithya Vijaykumar et al.   FARADAY DISCUSSIONS

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Collaboration between primitive cell membranes and soluble catalysts

(2016) Katarzyna P. Adamala et al.   Nature Communications

The intrinsic rate constants in diffusion-influenced reactions

(2016) Adithya Vijaykumar et al.   FARADAY DISCUSSIONS

The RNA World as a Model System to Study the Origin of Life

(2015) Abe Pressman et al.   CURRENT BIOLOGY

Recent advances in catalysis in micellar media

(2015) Giorgio La Sorella et al.   GREEN CHEMISTRY

Amplification of Chirality through Self-Replication of Micellar Aggregates in Water

(2015) Konstantin V. Bukhryakov et al.   LANGMUIR

Potentials of Mean Force and Escape Times of Surfactants from Micelles and Hydrophobic Surfaces Using Molecular Dynamics Simulations

(2015) Fang Yuan et al.   LANGMUIR

Chain-Length Heterogeneity Allows for the Assembly of Fatty Acid Vesicles in Dilute Solutions

(2014) Itay Budin et al.   BIOPHYSICAL JOURNAL

Mixed Micelles of Sodium Cholate and Sodium Dodecylsulphate 1:1 Binary Mixture at Different Temperatures – Experimental and Theoretical Investigations

(2014) Balázs Jójárt et al.   PLoS One

Physical autocatalysis driven by a bond-forming thiol–ene reaction

(2014) Andrew J. Bissette et al.   Nature Communications

Characterization of sodium dodecylsulphate and dodecylphosphocholine mixed micelles through NMR and dynamic light scattering

(2013) Giorgia Manzo et al.   MAGNETIC RESONANCE IN CHEMISTRY

Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution

(2013) Jingfei Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excess Mutual Catalysis Is Required for Effective Evolvability

(2012) Omer Markovitch et al.   ARTIFICIAL LIFE

Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water

(2012) Stéphane Abel et al.   Journal of Chemical Theory and Computation

Influence of Counterions on Lauric Acid Vesicles and Theoretical Consideration of Vesicle Stability

(2012) Wenlong Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spontaneous network formation among cooperative RNA replicators

(2012) Nilesh Vaidya et al.   NATURE

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

(2011) David N. LeBard et al.   CHEMICAL PHYSICS LETTERS

Small Molecule Binding to Proteins: Affinity and Binding/Unbinding Dynamics from Atomistic Simulations

(2011) Danzhi Huang et al.   ChemMedChem

Chain-Length Dependence of Insertion, Desorption, and Translocation of a Homologous Series of 7-Nitrobenz-2-oxa-1,3-diazol-4-yl-Labeled Aliphatic Amines in Membranes

(2011) Renato M. S. Cardoso et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

(2011) I. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaching biological timescales with all-atom molecular dynamics simulations

(2010) Matthew C Zwier et al.   CURRENT OPINION IN PHARMACOLOGY

Direct Measurement of the Kinetics and Thermodynamics of Association of Hydrophobic Molecules from Molecular Dynamics Simulations

(2010) Andrew S. Thomas et al.   Journal of Physical Chemistry Letters

Principal Role of the Stepwise Aggregation Mechanism in Ionic Surfactant Solutions Near the Critical Micelle Concentration. Molecular Dynamics Study

(2009) Stanislav V. Burov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of breakup and reformation of micelles on surfactant diffusion in pure and mixed micellar systems

(2009) Amrish Menjoge et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Fatty Acid Flip-Flop in a Model Membrane Is Faster Than Desorption into the Aqueous Phase

(2008) Jeffrey R. Simard et al.   BIOCHEMISTRY

A multiscale model for kinetics of formation and disintegration of spherical micelles

(2008) Gunjan Mohan et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Membrane lipids: where they are and how they behave

(2008) Gerrit van Meer et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY