Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

被引：48
作者：
Salvadori, Andrea [1 ]
Del Frate, Gianluca [1 ]
Pagliai, Marco [1 ]
Mancini, Giordano [1 ]
Barone, Vincenzo [1 ]
机构：
[1] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2016年 / 116卷 / 22期
基金：
欧洲研究理事会;
关键词：
data interaction; molecular viewers; virtual reality; FREE-ENERGY; VISUALIZATION; ALGORITHM; DYNAMICS;
D O I：
10.1002/qua.25207
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmets. Usefulness and advantages that can be gained by exploiting VR are here reported, considering few examples specifically selected to illustrate different level of theory and molecular representation.
引用
收藏
页码：1731 / 1746
页数：16
相关论文
共 78 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]  
[Anonymous], PYMOL MOL GRAPH SYST
[3]  
Bagur P. D., 2012, P 8 IND C COMP VIS G, P33
[4]  
Barbora K., 2015, EUR C VIS EUROVIS ST
[5]  
Bavoil L., TECHNICAL REPORT, P1
[6]  
Blinn J. F., 1977, P 4 ANN C COMP GRAPH, V11, P192, DOI [DOI 10.1145/563858.563893, 10.1145/965141.563893, DOI 10.1145/965141.563893]
[7]  
Bourke P., 1994, Polygonising a Scalar Field
[8]   Unraveling solvent-driven equilibria between α- and 310-helices through an integrated spin Labeling and computational approach [J].
Carlotto, Silvia ;
Cimino, Paola ;
Zerbetto, Mirco ;
Franco, Lorenzo ;
Corvaja, Carlo ;
Crisma, Marco ;
Formaggio, Fernando ;
Toniolo, Claudio ;
Polimeno, Antonino ;
Barone, Vincenzo .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (36) :11248-11258
[9]   ALGORITHM FOR RIBBON MODELS OF PROTEINS [J].
CARSON, M ;
BUGG, CE .
JOURNAL OF MOLECULAR GRAPHICS, 1986, 4 (02) :121-&
[10]  
Casher O, 1996, J MOL STRUC-THEOCHEM, V368, P49, DOI 10.1016/S0166-1280(96)90535-7
12345678