A Framework for Stochastic Optimization of Parameters for Integrative Modeling of Macromolecular Assemblies

por Satwik Pasani, Shruthi Viswanath
Publicado 2021

Noncovalent interaction-assisted drug delivery system with highly efficient uptake and release of paclitaxel for anticancer therapy

por Wei YP, Ma L, Zhang L, Xu X
Publicado 2017

Editorial: Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events

por Fabio Trovato, Joanna Trylska, Peter J. Bond, Peter J. Bond, Peter G. Wolynes
Publicado 2021

Structure network-based landscape of rhodopsin misfolding by mutations and algorithmic prediction of small chaperone action

por Angelo Felline, Davide Schiroli, Antonella Comitato, Valeria Marigo, Francesca Fanelli
Publicado 2021

OpenMechanochem: A Python module for mechanochemical simulations

por Danjo De Chavez, Jun-ya Hasegawa
Publicado 2021

Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology

por González-Nilo,Fernando, Pérez-Acle,Tomás, Guínez-Molinos,Sergio, Geraldo,Daniela A, Sandoval,Claudia, Yévenes,Alejandro, Santos,Leonardo S, Laurie,V. Felipe, Mendoza,Hegaly, Cachau,Raúl E
Publicado 2011

Molecular Simulation of External Electric Fields on the Crystal State: A Perspective

por Niall J. English
Publicado 2021

Inhibition of gut bacterial β-glucuronidase by chemical components from black tea: Inhibition interactions and molecular mechanism

por Cheng-Peng Sun, Xiang-Ge Tian, Lei Feng, Chao Wang, Jing-Xin Li, Xiao-Kui Huo, Wen-Yu Zhao, Jing Ning, Zhen-Long Yu, Sa Deng, Bao-Jing Zhang, Xia Lv, Jie Hou, Xiao-Chi Ma
Publicado 2021

Prediction of the phenol removal capacity from water by adsorption on activated carbon

por Ana Luísa Galdino, José C. A. Oliveira, Madson L. Magalhaes, Sebastião M. P. Lucena
Publicado 2021

MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&

por González-Nilo,F. D., Robertson,N. E., Contreras,M. L.
Publicado 2001

Computational analysis of homogeneous nucleation and droplet growth applied to natural gas separators

por Natalia Prieto-Jiménez, José Fuentes, Germán González-Silva
Publicado 2021

Perspectives on the Influence of Crystal Size and Morphology on the Properties of Porous Framework Materials

por Claire L. Hobday, Simon Krause, Sven M. J. Rogge, Jack D. Evans, Hana Bunzen
Publicado 2021

Evaluation of Properties and Mechanisms of Waste Plastic/Rubber-Modified Asphalt

por Xiaorui Zhang, Chao Han, Frédéric Otto, Fan Zhang
Publicado 2021

Editorial: Experiments and Simulations: A Pas de Deux to Unravel Biological Function

por Maya Topf, Edina Rosta, Edina Rosta, Gregory R. Bowman, Massimiliano Bonomi, Massimiliano Bonomi
Publicado 2021

Microscopically analyzed interface behavior characteristics of acid precipitation on asphalt surface

por Tengjiang Yu, Lan Zhou, Haitao Zhang, Haomin Wang, Dan Chen
Publicado 2021

Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions

por Miguel Herranz, Daniel Martínez-Fernández, Pablo Miguel Ramos, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso
Publicado 2021

Computational prediction and validation of specific EmbR binding site on PknH

por Insung Na, Huanqin Dai, Hantian Li, Anvita Gupta, David Kreda, Powell Zhang, Xiangyin Chen, Lixin Zhang, Gil Alterovitz
Publicado 2021

Molecular simulation of effect of cross-linking density on the properties of nitrile rubber

por HE Shi-yao, WANG hui-ming, WANG Shi-jie, CUI Jian-zheng
Publicado 2021

Relationship between Anti-Wrinkle Property of Cotton Fabrics and Crosslinking Properties of Glycosyl Polyaldehydes and Polyuronic Acids Finishing Agents: A Molecular Simulation Stu...

por Jiangfei Lou, Dan Wang, Jiugang Yuan, Xuerong Fan
Publicado 2021