forked from pyMBE-dev/pyMBE
-
Notifications
You must be signed in to change notification settings - Fork 0
/
CITATION.cff
141 lines (141 loc) · 4.93 KB
/
CITATION.cff
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
cff-version: 1.2.0
message: "If you use this software, please cite it using the metadata from this file."
title: pyMBE
type: software
version: 0.8.0
authors:
- given-names: David
family-names: Beyer
affiliation: Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany
orcid: "https://orcid.org/0000-0001-6066-8043"
- given-names: Paola B.
family-names: Torres
affiliation: Grupo de Bionanotecnologia y Sistemas Complejos. Infap-CONICET & Facultad Regional San Rafael, Universidad Tecnológica Nacional, San Rafael, Argentina
orcid: "https://orcid.org/0000-0001-9335-8367"
- given-names: Sebastian P.
family-names: Pineda
affiliation: Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic
orcid: "https://orcid.org/0000-0001-8270-2476"
- given-names: Claudio F.
family-names: Narambuena
affiliation: Grupo de Bionanotecnologia y Sistemas Complejos. Infap-CONICET & Facultad Regional San Rafael, Universidad Tecnológica Nacional, San Rafael, Argentina
orcid: "https://orcid.org/0000-0003-3862-6642"
- given-names: Jean-Noël
family-names: Grad
affiliation: Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany
orcid: "https://orcid.org/0000-0002-5821-4912"
- given-names: Peter
family-names: Košovan
affiliation: Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic
orcid: "https://orcid.org/0000-0002-6708-3344"
- given-names: Pablo M.
family-names: Blanco
affiliation: Department of Physics, NTNU - Norwegian University of Science and Technology, Trondheim, Norway
orcid: "https://orcid.org/0000-0002-7603-8617"
identifiers:
- type: doi
value: 10.1063/5.0216389
description: The software paper
repository-code: "https://github.com/pyMBE-dev/pyMBE"
keywords:
- molecule builder
- coarse-grained molecular modelling
- constant pH simulation
- Reaction ensemble Monte Carlo
- charge regulation
- pKa
- protein
- peptide
license: GPL-3.0-or-later
preferred-citation:
authors:
- given-names: David
family-names: Beyer
- given-names: Paola B.
family-names: Torres
- given-names: Sebastian P.
family-names: Pineda
- given-names: Claudio F.
family-names: Narambuena
- given-names: Jean-Noël
family-names: Grad
- given-names: Peter
family-names: Košovan
- given-names: Pablo M.
family-names: Blanco
doi: 10.1063/5.0216389
type: article
journal: "The Journal of Chemical Physics"
title: "pyMBE: The Python-based molecule builder for ESPResSo"
year: 2024
month: 7
volume: 161
issue: 2
issue-title: "Special Collection: Modular and Interoperable Software for Chemical Physics"
pages: 022502
publisher:
name: "AIP Publishing"
references:
- authors:
- family-names: Beyer
given-names: David
orcid: "https://orcid.org/0000-0001-6066-8043"
- family-names: Torres
given-names: Paola B.
orcid: "https://orcid.org/0000-0001-9335-8367"
- family-names: Pineda
given-names: Sebastian P.
orcid: "https://orcid.org/0000-0001-8270-2476"
- family-names: Narambuena
given-names: Claudio F.
orcid: "https://orcid.org/0000-0003-3862-6642"
- family-names: Grad
given-names: Jean-Noël
orcid: "https://orcid.org/0000-0002-5821-4912"
- family-names: Košovan
given-names: Peter
orcid: "https://orcid.org/0000-0002-6708-3344"
- family-names: Blanco
given-names: Pablo M.
orcid: "https://orcid.org/0000-0002-7603-8617"
doi: 10.1063/5.0216389
type: article
journal: "The Journal of Chemical Physics"
title: "pyMBE: The Python-based molecule builder for ESPResSo"
year: 2024
month: 7
volume: 161
issue: 2
issue-title: "Special Collection: Modular and Interoperable Software for Chemical Physics"
pages: 022502
publisher:
name: "AIP Publishing"
- authors:
- family-names: Beyer
given-names: David
orcid: "https://orcid.org/0000-0001-6066-8043"
- family-names: Torres
given-names: Paola B.
orcid: "https://orcid.org/0000-0001-9335-8367"
- family-names: Pineda
given-names: Sebastian P.
orcid: "https://orcid.org/0000-0001-8270-2476"
- family-names: Narambuena
given-names: Claudio F.
orcid: "https://orcid.org/0000-0003-3862-6642"
- family-names: Grad
given-names: Jean-Noël
orcid: "https://orcid.org/0000-0002-5821-4912"
- family-names: Košovan
given-names: Peter
orcid: "https://orcid.org/0000-0002-6708-3344"
- family-names: Blanco
given-names: Pablo M.
orcid: "https://orcid.org/0000-0002-7603-8617"
doi: 10.5281/zenodo.12102635
type: software
version: 0.8.0
title: pyMBE
date-released: "2024-06-18"
license:
- GPL-3.0-or-later