Direct Derivation of Free Energies of Membrane Deformation and Other Solvent Density Variations From Enhanced Sampling Molecular Dynamics

Dietary fatty acids fine-tune Piezo1 mechanical response

(2019) Luis O. Romero et al.   Nature Communications

Thermodynamically reversible paths of the first fusion intermediate reveal an important role for membrane anchors of fusion proteins

(2019) Yuliya G. Smirnova et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Antidepressants are modifiers of lipid bilayer properties

(2019) Ruchi Kapoor et al.   JOURNAL OF GENERAL PHYSIOLOGY

Omega-3 Fatty Acids Modulate TRPV4 Function through Plasma Membrane Remodeling

(2017) Rebeca Caires et al.   Cell Reports

Atomistic simulations indicate the c-subunit ring of the F1Fo ATP synthase is not the mitochondrial permeability transition pore

(2017) Wenchang Zhou et al.   eLife

Nonadditive Compositional Curvature Energetics of Lipid Bilayers

(2016) A. J. Sodt et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps

(2016) Abhishek Singharoy et al.   eLife

Mechanical properties of lipid bilayers from molecular dynamics simulation

(2015) Richard M. Venable et al.   CHEMISTRY AND PHYSICS OF LIPIDS

What are the true values of the bending modulus of simple lipid bilayers?

(2015) John F. Nagle et al.   CHEMISTRY AND PHYSICS OF LIPIDS

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

(2015) Christopher M. MacDermaid et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of membrane bending rigidity using field-theoretic umbrella sampling

(2015) Y. G. Smirnova et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Biased Sampling: A Robust Computational Method for Studying Pore Formation in Membranes

(2014) Vahid Mirjalili et al.   Journal of Chemical Theory and Computation

A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation

(2013) Shuhei Kawamoto et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating the Bending Modulus for Multicomponent Lipid Membranes in Different Thermodynamic Phases

(2013) George Khelashvili et al.   Journal of Chemical Theory and Computation

Using collective variables to drive molecular dynamics simulations

(2013) Giacomo Fiorin et al.   MOLECULAR PHYSICS

A distinct mechanism for activating uncoupled nicotinic acetylcholine receptors

(2013) Corrie J B daCosta et al.   Nature Chemical Biology

Gaussian curvature elasticity determined from global shape transformations and local stress distributions: a comparative study using the MARTINI model

(2012) Mingyang Hu et al.   FARADAY DISCUSSIONS

Determining Biomembrane Bending Rigidities from Simulations of Modest Size

(2012) Max C. Watson et al.   PHYSICAL REVIEW LETTERS

Interpretation of Fluctuation Spectra in Lipid Bilayer Simulations

(2011) Erik G. Brandt et al.   BIOPHYSICAL JOURNAL

Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces

(2010) Amish J. Patel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Curvature-driven lipid sorting needs proximity to a demixing point and is aided by proteins

(2009) B. Sorre et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cholesterol Perturbs Lipid Bilayers Nonuniversally

(2008) Jianjun Pan et al.   PHYSICAL REVIEW LETTERS

Flexible Fitting of Atomic Structures into Electron Microscopy Maps Using Molecular Dynamics

(2008) Leonardo G. Trabuco et al.   STRUCTURE