MartiniGlass: a Tool for Enabling Visualization of Coarse-Grained Martini Topologies

被引:0
作者
Brasnett, Christopher [1 ]
Marrink, Siewert J. [1 ]
机构
[1] Univ Groningen, Groningen Biomol Sci & Biotechnol Inst, NL-9747 AG Groningen, Netherlands
关键词
FORCE-FIELD;
D O I
10.1021/acs.jcim.4c02277
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
As molecular modeling gains ever more prominence in understanding cellular processes, high quality visualization of models and dynamics has never been more important. Naturally, much molecular visualization software is written to enable the visualization of atomic level details in structures. While necessary, this means that visualization of increasingly popular coarse-grained (CG) models remains a challenge. Here, we present a Python package, MartiniGlass, that facilitates the visualization of systems simulated with the widely used CG Martini force field using the popular visualization package VMD. MartiniGlass rapidly processes molecular topologies and accounts for important topological features at CG resolution, such as secondary structure restraints, preparing them for easy visualization of simulated trajectories.
引用
收藏
页码:3137 / 3141
页数:5
相关论文
共 20 条
[1]   Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers [J].
Abraham, Mark James ;
Murtola, Teemu ;
Schulz, Roland ;
Páll, Szilárd ;
Smith, Jeremy C. ;
Hess, Berk ;
Lindah, Erik .
SoftwareX, 2015, 1-2 :19-25
[2]   Martini 3 Coarse-Grained Force Field for Cholesterol [J].
Borges-Araujo, Luis ;
Borges-Araujo, Ana C. ;
Ozturk, Tugba Nur ;
Ramirez-Echemendia, Daniel P. ;
Fabian, Balazs ;
Carpenter, Timothy S. ;
Thallmair, Sebastian ;
Barnoud, Jonathan ;
Ingolfsson, Helgi I. ;
Hummer, Gerhard ;
Tieleman, D. Peter ;
Marrink, Siewert J. ;
Souza, Paulo C. T. ;
Melo, Manuel N. .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (20) :7387-7404
[3]   Pragmatic Coarse-Graining of Proteins: Models and Applications [J].
Borges-Araujo, Luis ;
Patmanidis, Ilias ;
Singh, Akhil P. ;
Santos, Lucianna H. S. ;
Sieradzan, Adam K. ;
Vanni, Stefano ;
Czaplewski, Cezary ;
Pantano, Sergio ;
Shinoda, Wataru ;
Monticelli, Luca ;
Liwo, Adam ;
Marrink, Siewert J. ;
Souza, Paulo C. T. .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (20) :7112-7135
[4]  
CG bonds, MARTINI FORCE FIELD
[5]   Martini 3 Coarse-Grained Force Field for Carbohydrates [J].
Grunewald, Fabian ;
Punt, Mats H. ;
Jefferys, Elizabeth E. ;
Vainikka, Petteri A. ;
Koenig, Melanie ;
Virtanen, Valtteri ;
Meyer, Travis A. ;
Pezeshkian, Weria ;
Gormley, Adam J. ;
Karonen, Maarit ;
Sansom, Mark S. P. ;
Souza, Paulo C. T. ;
Marrink, Siewert J. .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (12) :7555-7569
[6]   Facilitating CG Simulations with MAD: The MArtini Database Server [J].
Hilpert, Cecile ;
Beranger, Louis ;
Souza, Paulo C. T. ;
Vainikka, Petteri A. ;
Nieto, Vincent ;
Marrink, Siewert J. ;
Monticelli, Luca ;
Launay, Guillaume .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (03) :702-710
[7]   VMD: Visual molecular dynamics [J].
Humphrey, W ;
Dalke, A ;
Schulten, K .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38
[8]   Multiscale simulations reveal TDP-43 molecular-level interactions driving condensation [J].
Ingolfsson, Helgi I. ;
Rizuan, Azamat ;
Liu, Xikun ;
Mohanty, Priyesh ;
Souza, Paulo C. T. ;
Marrink, Siewert J. ;
Bowers, Michael T. ;
Mittal, Jeetain ;
Berry, Joel .
BIOPHYSICAL JOURNAL, 2023, 122 (22) :4370-4381
[9]   Excessive aggregation of membrane proteins in the Martini model [J].
Javanainen, Matti ;
Martinez-Seara, Hector ;
Vattulainen, Ilpo .
PLOS ONE, 2017, 12 (11)
[10]  
Kroon P. C., 2022, ARXIV, p2212.01191, DOI 10.48550/arXiv.2212.01191