The antibacterial activity of p-tert-butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies

Ellen C. Wrobel; Lucas S. de Lara; Taiza A. S. do Carmo; Patrícia Castellen; Márcio Lazzarotto; Sérgio R. de Lázaro; Alexandre Camilo; Luciano Caseli; Rolf Schmidt; Christine E. DeWolf; Karen Wohnrath

doi:10.1039/d0cp00432d

The antibacterial activity of p-tert-butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00432d ◽

2020 ◽

Vol 22 (11) ◽

pp. 6154-6166

Author(s):

Ellen C. Wrobel ◽

Lucas S. de Lara ◽

Taiza A. S. do Carmo ◽

Patrícia Castellen ◽

Márcio Lazzarotto ◽

...

Keyword(s):

Molecular Dynamics ◽

Antibacterial Activity ◽

Film Studies ◽

Membrane Model ◽

Langmuir Film ◽

Biologically Relevant ◽

Pressure Regime

Expulsion of p-tert-butylcalix[6]arene molecules from a monolayer in a biologically relevant pressure regime, π = 30 mN m−1, correlates with their lack of antibacterial activity.

Download Full-text

Faculty Opinions recommendation of Molecular dynamics simulations of large integral membrane proteins with an implicit membrane model.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1031397.363724 ◽

2006 ◽

Author(s):

D Peter Tieleman

Keyword(s):

Molecular Dynamics ◽

Membrane Proteins ◽

Molecular Dynamics Simulations ◽

Integral Membrane Proteins ◽

Membrane Model ◽

Dynamics Simulations

Download Full-text

Dynamic Specification of Initial Structures in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Efficiently Promotes Biologically Relevant Rare Events

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20170177 ◽

2017 ◽

Vol 90 (11) ◽

pp. 1236-1243 ◽

Cited By ~ 4

Author(s):

Ryuhei Harada ◽

Yasuteru Shigeta

Keyword(s):

Molecular Dynamics ◽

Rare Events ◽

Biologically Relevant ◽

Dynamic Specification

Download Full-text

Modeling Biologically Relevant Peptides Using Circular Dichroism with Synchrotron Radiation and High-Temperature Molecular Dynamics

ACS Symposium Series - Molecular Modeling ◽

10.1021/bk-1994-0576.ch004 ◽

1994 ◽

pp. 45-60

Author(s):

L. L. France ◽

P. G. Piatti ◽

I. Toth ◽

J. F. E. Newman ◽

F. Brown

Keyword(s):

Molecular Dynamics ◽

Circular Dichroism ◽

High Temperature ◽

Synchrotron Radiation ◽

Biologically Relevant ◽

Circular Dichroïsm

Download Full-text

Tetramethylpyrazine-Loaded Hydrogels: Preparation, Penetration Through a Subcutaneous-Mucous-Membrane Model, and a Molecular Dynamics Simulation

AAPS PharmSciTech ◽

10.1208/s12249-016-0645-5 ◽

2016 ◽

Vol 18 (5) ◽

pp. 1720-1727 ◽

Cited By ~ 1

Author(s):

Hongmei Xia ◽

Yinxiang Xu ◽

Zhiqing Cheng ◽

Yongfeng Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Mucous Membrane ◽

Dynamics Simulation ◽

Membrane Model

Download Full-text

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

Colloids and Surfaces B Biointerfaces ◽

10.1016/j.colsurfb.2017.11.004 ◽

2018 ◽

Vol 161 ◽

pp. 563-577 ◽

Cited By ~ 12

Author(s):

Azade YazdanYar ◽

Ulrich Aschauer ◽

Paul Bowen

Keyword(s):

Molecular Dynamics ◽

Titanium Oxide ◽

Organic Molecules ◽

Biologically Relevant

Download Full-text

The Integrin Receptor in Biologically Relevant Bilayers: Insights from Molecular Dynamics Simulations

The Journal of Membrane Biology ◽

10.1007/s00232-016-9908-z ◽

2016 ◽

Vol 250 (4) ◽

pp. 337-351 ◽

Cited By ~ 12

Author(s):

Antreas C. Kalli ◽

Tomasz Rog ◽

Ilpo Vattulainen ◽

Iain D. Campbell ◽

Mark S. P. Sansom

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Integrin Receptor ◽

Biologically Relevant ◽

Dynamics Simulations

Download Full-text

Molecular Dynamics Simulation of a Perylene-Derivative Langmuir Film

The Journal of Physical Chemistry B ◽

10.1021/jp0452711 ◽

2005 ◽

Vol 109 (9) ◽

pp. 4032-4041 ◽

Cited By ~ 6

Author(s):

André F. de Moura ◽

Milan Trsic

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Langmuir Film

Download Full-text

Probing the interaction between heparan sulfate proteoglycan with biologically relevant molecules in mimetic models for cell membranes: A Langmuir film study

Biochimica et Biophysica Acta (BBA) - Biomembranes ◽

10.1016/j.bbamem.2012.01.012 ◽

2012 ◽

Vol 1818 (5) ◽

pp. 1211-1217 ◽

Cited By ~ 10

Author(s):

Luciano Caseli ◽

Renan Pelluzzi Cavalheiro ◽

Helena B. Nader ◽

Carla Cristina Lopes

Keyword(s):

Heparan Sulfate ◽

Cell Membranes ◽

Heparan Sulfate Proteoglycan ◽

Sulfate Proteoglycan ◽

Langmuir Film ◽

Biologically Relevant ◽

Film Study ◽

Biologically Relevant Molecules

Download Full-text

High-valued Pyrazinoindole analogues: Synthesis, Antibacterial Activity, Structure Activity Relationship and Molecular Dynamics Analyses

Results in Chemistry ◽

10.1016/j.rechem.2021.100194 ◽

2021 ◽

pp. 100194

Author(s):

Aarushi Singh ◽

Neeraj Kumar ◽

Snigdha Singh ◽

Shubham Sewariya ◽

Manish Kr. Sharma ◽

...

Keyword(s):

Molecular Dynamics ◽

Antibacterial Activity ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Activity Structure ◽

Dynamics Analyses

Download Full-text

Stability of hydrolytic arsenic species in aqueous solutions: As3+vs. As5+

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04320e ◽

2018 ◽

Vol 20 (36) ◽

pp. 23272-23280 ◽

Cited By ~ 15

Author(s):

Giuseppe Cassone ◽

Donatella Chillé ◽

Claudia Foti ◽

Ottavia Giuffré ◽

Rosina Celeste Ponterio ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Natural Waters ◽

Arsenic Species ◽

Biologically Relevant ◽

Dynamics Simulations

By combining ab initio molecular dynamics simulations and experiments, the stable hydrolytic species formed by As3+ and As5+ have been identified both in natural waters and in biologically relevant systems.

Download Full-text