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。Designing new antitubercular isoniazid derivatives with improved reactivity and membrane trafficking abilities
Catarina Frazao de Faria et al.
BIOMEDICINE & PHARMACOTHERAPY (2021)
Improved Protocol to Tackle the pH Effects on Membrane-Inserting Peptides
Tomas F. D. Silva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Glucosylpolyphenols as Inhibitors of Aβ-Induced Fyn Kinase Activation and Tau Phosphorylation: Synthesis, Membrane Permeability, and Exploratory Target Assessment within the Scope of Type 2 Diabetes and Alzheimer's Disease
Ana M. de Matos et al.
JOURNAL OF MEDICINAL CHEMISTRY (2020)
Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane
Roberto Menichetti et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2018)
Membrane-Induced pKa Shifts in wt-pHLIP and Its L16H Variant
Diogo Vila-Vicosa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field
Tomas F. D. Silva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017-Utility and Limitations
Jonathan B. Baell et al.
ACS CHEMICAL BIOLOGY (2018)
Structure-Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling
Callum J. Dickson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation
Ana R. Jesus et al.
JOURNAL OF MEDICINAL CHEMISTRY (2017)
Insights on the Mechanism of Action of INH-C10 as an Antitubercular Prodrug
Diogo Vila-Vicosa et al.
MOLECULAR PHARMACEUTICS (2017)
Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)
Jonathan B. Baell
JOURNAL OF NATURAL PRODUCTS (2016)
Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer
Pedro R. Magalhaes et al.
BIOPHYSICAL JOURNAL (2015)
Membrane Interactions of Phytochemicals as Their Molecular Mechanism Applicable to the Discovery of Drug Leads from Plants
Hironori Tsuchiya
MOLECULES (2015)
Systematic Review of the Use of Phytochemicals for Management of Pain in Cancer Therapy
Andrew M. Harrison et al.
BIOMED RESEARCH INTERNATIONAL (2015)
Phytochemicals Perturb Membranes and Promiscuously Alter Protein Function
Helgi I. Ingolfsson et al.
ACS CHEMICAL BIOLOGY (2014)
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Katarzyna B. Koziara et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Hydrophobic Compounds Reshape Membrane Domains
Jonathan Barnoud et al.
PLOS COMPUTATIONAL BIOLOGY (2014)
Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens
Kenji Schorpp et al.
JOURNAL OF BIOMOLECULAR SCREENING (2014)
A flexible algorithm for calculating pair interactions on SIMD architectures
Szilard Pall et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Charge Group Partitioning in Biomolecular Simulation
Stefan Canzar et al.
JOURNAL OF COMPUTATIONAL BIOLOGY (2013)
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
Nathan Schmid et al.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2011)
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Alpeshkumar K. Malde et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Impact of high-throughput screening in biomedical research
Ricardo Macarron et al.
NATURE REVIEWS DRUG DISCOVERY (2011)
Profiling the NIH Small Molecule Repository for Compounds That Generate H2O2 by Redox Cycling in Reducing Environments
Karina M. Soares et al.
ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES (2010)
On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment
David Poger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
g_wham-A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
Jochen S. Hub et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
A New Force Field for Simulating Phosphatidylcholine Bilayers
David Poger et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
P-LINCS: A parallel linear constraint solver for molecular simulation
Berk Hess
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Fluorescence spectroscopic profiling of compound libraries
Anton Simeonov et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
A high-throughput screen for aggregation-based inhibition in a large compound library
Brian Y. Feng et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Phytochemicals from traditional medicinal plants used in the treatment of diarrhoea: Modes of action and effects on intestinal function
Enzo A. Palombo
PHYTOTHERAPY RESEARCH (2006)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations
G Hummer
NEW JOURNAL OF PHYSICS (2005)
ALARM NMR: A rapid and robust experimental method to detect reactive false positives in biochemical screens
JR Huth et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)