Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane

Conformational perturbation of peptides in presence of polar organic solvents

(2019) Neetu Singh Yadav et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery

(2018) Mohammed N. Al-Qattan et al.   DRUG DISCOVERY TODAY

CARF enrichment promotes epithelial–mesenchymal transition via Wnt/β-catenin signaling: its clinical relevance and potential as a therapeutic target

(2018) Rajkumar S. Kalra et al.   Oncogenesis

Rationalizing Steroid Interactions with Lipid Membranes: Conformations, Partitioning, and Kinetics

(2018) Kalina Atkovska et al.   ACS Central Science

Role of Passive Diffusion, Transporters, and Membrane Trafficking-Mediated Processes in Cellular Drug Transport

(2016) E Cocucci et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Molecular Dynamics Simulations Predict the Pathways via Which Pristine Fullerenes Penetrate Bacterial Membranes

(2016) Pin-Chia Hsu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile

(2016) Timothy S. Carpenter et al.   Journal of Physical Chemistry Letters

A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field

(2015) Benjamin D. Madej et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulation of six β-blocker drugs passing across POPC bilayer

(2015) Huanjie Wang et al.   MOLECULAR SIMULATION

Area per Lipid and Cholesterol Interactions in Membranes from Separated Local-Field 13 C NMR Spectroscopy

(2014) Avigdor Leftin et al.   BIOPHYSICAL JOURNAL

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

Molecular simulation of ibuprofen passing across POPC membrane

(2014) Wei Liu et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Microsecond Molecular Dynamics Simulations of Lipid Mixing

(2014) Chunkit Hong et al.   LANGMUIR

Calculating Position-Dependent Diffusivity in Biased Molecular Dynamics Simulations

(2013) Jeffrey Comer et al.   Journal of Chemical Theory and Computation

Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations

(2013) Joseph E. Basconi et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Water Extract of Ashwagandha Leaves Has Anticancer Activity: Identification of an Active Component and Its Mechanism of Action

(2013) Renu Wadhwa et al.   PLoS One

Diffusion of 1,2-Dimethoxyethane and 1,2-Dimethoxypropane through Phosphatidycholine Bilayers: A Molecular Dynamics Study

(2012) Susruta Samanta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and Elasticity of Lipid Membranes with Genistein and Daidzein Bioflavinoids Using X-ray Scattering and MD Simulations

(2012) Mohit Raghunathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cholesterol and POPC segmental order parameters in lipid membranes: solid state1H–13C NMR and MD simulation studies

(2012) Tiago Mendes Ferreira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Differential Activities of the Two Closely Related Withanolides, Withaferin A and Withanone: Bioinformatics and Experimental Evidences

(2012) Kirti Vaishnavi et al.   PLoS One

The Influence of Cholesterol on the Properties and Permeability of Hypericin Derivatives in Lipid Membranes

(2011) Emma S. E. Eriksson et al.   Journal of Chemical Theory and Computation

Modeling the pharmacodynamics of passive membrane permeability

(2011) Robert V. Swift et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Partitioning of 2,6-Bis(1H-Benzimidazol-2-yl)pyridine fluorophore into a phospholipid bilayer: Complementary use of fluorescence quenching studies and molecular dynamics simulations

(2010) Alexander Kyrychenko et al.   BIOPHYSICAL CHEMISTRY

Prediction of the in vitro permeability determined in Caco-2 cells by using artificial neural networks

(2010) Paulo Paixão et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Simulating POPC and POPC/POPG Bilayers: Conserved Packing and Altered Surface Reactivity

(2010) Lorant Janosi et al.   Journal of Chemical Theory and Computation

Withaferin A, a Cytotoxic Steroid fromVassobia breviflora, Induces Apoptosis in Human Head and Neck Squamous Cell Carcinoma

(2010) Abbas K. Samadi et al.   JOURNAL OF NATURAL PRODUCTS

Potentials of Mean Force and Permeabilities for Carbon Dioxide, Ammonia, and Water Flux across a Rhesus Protein Channel and Lipid Membranes

(2010) Jochen S. Hub et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Notch-1 Inhibition by Withaferin-A: A Therapeutic Target against Colon Carcinogenesis

(2010) S. Koduru et al.   MOLECULAR CANCER THERAPEUTICS

Selective Killing of Cancer Cells by Ashwagandha Leaf Extract and Its Component Withanone Involves ROS Signaling

(2010) Nashi Widodo et al.   PLoS One

Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives — A molecular dynamics study

(2009) Jacek Czub et al.   BIOPHYSICAL CHEMISTRY

Drug interactions with lipid membranes

(2009) Annela M. Seddon et al.   CHEMICAL SOCIETY REVIEWS

Coarse-grained simulation: a high-throughput computational approach to membrane proteins

(2008) Mark S.P. Sansom et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Distribution and favorable binding sites of pyrroloquinoline and its analogues in a lipid bilayer studied by molecular dynamics simulations

(2008) Alexander Kyrychenko et al.   BIOPHYSICAL CHEMISTRY

Distribution of Amino Acids in a Lipid Bilayer from Computer Simulations

(2008) Justin L. MacCallum et al.   BIOPHYSICAL JOURNAL

Selective killing of cancer cells by leaf extract of Ashwagandha: Components, activity and pathway analyses

(2008) Nashi Widodo et al.   CANCER LETTERS

Withaferin A Causes FOXO3a- and Bim-Dependent Apoptosis and Inhibits Growth of Human Breast Cancer Cells In vivo

(2008) S. D. Stan et al.   CANCER RESEARCH

Studies of intestinal permeability of 36 flavonoids using Caco-2 cell monolayer model

(2008) Xiao-Juan Tian et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Computational Model for Predicting Chemical Substituent Effects on Passive Drug Permeability across Parallel Artificial Membranes†

(2008) Chayan Acharya et al.   MOLECULAR PHARMACEUTICS