标题
MemCross: Accelerated Weight Histogram method to assess membrane permeability
作者
关键词
-
出版物
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
Volume 1865, Issue 3, Pages 184120
出版商
Elsevier BV
发表日期
2023-01-18
DOI
10.1016/j.bbamem.2023.184120
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Membrane thickness, lipid phase and sterol type are determining factors in the permeability of membranes to small solutes
- (2022) Jacopo Frallicciardi et al. Nature Communications
- The influence of the pH on the incorporation of caffeic acid into biomimetic membranes and cancer cells
- (2022) Monika Naumowicz et al. Scientific Reports
- Recent Experimental Developments in Studying Passive Membrane Transport of Drug Molecules
- (2021) Mohammad Sharifian Gh. MOLECULAR PHARMACEUTICS
- Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential
- (2021) Haochuan Chen et al. Journal of Chemical Theory and Computation
- Molecular Dynamics Simulations of Membrane Permeability
- (2019) Richard M. Venable et al. CHEMICAL REVIEWS
- Intrinsic Membrane Permeability to Small Molecules
- (2019) Christof Hannesschlaeger et al. CHEMICAL REVIEWS
- Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell Membrane
- (2019) Chi Hang Tse et al. Journal of Chemical Theory and Computation
- Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules
- (2019) Andrei L. Lomize et al. Journal of Chemical Information and Modeling
- Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules
- (2019) Zhi Yue et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Markov Models of Molecular Kinetics
- (2019) Frank Noé et al. JOURNAL OF CHEMICAL PHYSICS
- Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids
- (2018) Zanxia Cao et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Link between Membrane Composition and Permeability to Drugs
- (2018) Chi Hang Tse et al. Journal of Chemical Theory and Computation
- Characterization of Interactions between Curcumin and Different Types of Lipid Bilayers by Molecular Dynamics Simulation
- (2018) Yuan Lyu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function
- (2018) Viveca Lindahl et al. Scientific Reports
- Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First Principles
- (2017) Jeffrey Comer et al. Journal of Chemical Theory and Computation
- Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study
- (2017) Rui P. Ribeiro et al. THEORETICAL CHEMISTRY ACCOUNTS
- Sequence dependency of canonical base pair opening in the DNA double helix
- (2017) Viveca Lindahl et al. PLoS Computational Biology
- Molecular simulation of nonfacilitated membrane permeation
- (2016) Ernest Awoonor-Williams et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
- Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs
- (2016) Naomi Nitschke et al. JOURNAL OF CHEMICAL PHYSICS
- Multiensemble Markov models of molecular thermodynamics and kinetics
- (2016) Hao Wu et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Subdiffusion in Membrane Permeation of Small Molecules
- (2016) Christophe Chipot et al. Scientific Reports
- Synergism of antioxidant action of vitamins E, C and quercetin is related to formation of molecular associations in biomembranes
- (2015) Gabin Fabre et al. CHEMICAL COMMUNICATIONS
- Guidelines for the analysis of free energy calculations
- (2015) Pavel V. Klimovich et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- High-throughput screening identifies Ceefourin 1 and Ceefourin 2 as highly selective inhibitors of multidrug resistance protein 4 (MRP4)
- (2014) Leanna Cheung et al. BIOCHEMICAL PHARMACOLOGY
- Accelerated weight histogram method for exploring free energy landscapes
- (2014) V. Lindahl et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking of Force Fields for Molecule–Membrane Interactions
- (2014) Markéta Paloncýová et al. Journal of Chemical Theory and Computation
- Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model
- (2014) Edina Rosta et al. Journal of Chemical Theory and Computation
- The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask
- (2014) Jeffrey Comer et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Beyond Overton’s Rule: Quantitative Modeling of Passive Permeation through Tight Cell Monolayers
- (2014) H. A. L. Filipe et al. MOLECULAR PHARMACEUTICS
- The Chemistry of Curcumin: From Extraction to Therapeutic Agent
- (2014) Kavirayani Priyadarsini MOLECULES
- Correlation of hydrotropic solubilization by urea with logD of drug molecules and utilization of this effect for topical formulations
- (2013) Michael E. Herbig et al. EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
- Molecular dynamics simulations of the interactions of medicinal plant extracts and drugs with lipid bilayer membranes
- (2013) Wojciech Kopeć et al. FEBS Journal
- Structural Determinants of Drug Partitioning in n-Hexadecane/Water System
- (2013) Senthil Natesan et al. Journal of Chemical Information and Modeling
- Calculating Position-Dependent Diffusivity in Biased Molecular Dynamics Simulations
- (2013) Jeffrey Comer et al. Journal of Chemical Theory and Computation
- A liposomal fluorescence assay to study permeation kinetics of drug-like weak bases across the lipid bilayer
- (2013) Klaus Eyer et al. JOURNAL OF CONTROLLED RELEASE
- Phase II and Phase III attrition rates 2011–2012
- (2013) John Arrowsmith et al. NATURE REVIEWS DRUG DISCOVERY
- The bioavailability and distribution of trans-resveratrol are constrained by ABC transporters
- (2012) Joana M. Planas et al. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
- A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
- (2012) Zhaleh Ghaemi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids
- (2012) Joakim P. M. Jämbeck et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Positioning of Antioxidant Quercetin and Its Metabolites in Lipid Bilayer Membranes: Implication for Their Lipid-Peroxidation Inhibition
- (2011) Pavlína Košinová et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Confab - Systematic generation of diverse low-energy conformers
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- Permeability of Small Molecules through a Lipid Bilayer: A Multiscale Simulation Study
- (2009) Mario Orsi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Adaptive biasing force method for scalar and vector free energy calculations
- (2008) Eric Darve et al. JOURNAL OF CHEMICAL PHYSICS
- Statistically optimal analysis of samples from multiple equilibrium states
- (2008) Michael R. Shirts 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search