Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems
M
Mina Cullen
(School of Chemical Sciences)
C
Carmen Biancaniello
(Department of Pharmacy)
K
Katerina Taškova
(Department of Computer Science)
V
Vedran Miletić
(Max Planck Computing and Data Facility (MPCDF), Garching, Munich 85748, Germany)
D
Davide Mercadante
(School of Chemical Sciences)
A
Alfonso De Simone
(Department of Pharmacy)
Article Details
Volume / Issue
Vol. 148, Issue 12
Published
April 01, 2026
Pages
13160-13173
ISSN
0002-7863
Publisher
American Chemical Society
Journal Info
Journal of the American Chemical Society
American Chemical Society
ISSN: 0002-7863 Physical Sciences
Authors (6)
M
Mina Cullen
School of Chemical Sciences
C
Carmen Biancaniello
Department of Pharmacy
K
Katerina Taškova
Department of Computer Science
V
Vedran Miletić
Max Planck Computing and Data Facility (MPCDF), Garching, Munich 85748, Germany
D
Davide Mercadante
School of Chemical Sciences
A
Alfonso De Simone
Department of Pharmacy
Related Articles from this Journal
Rational Design of the Composite Perfluoro-Sulfonic Ionomer for High-Performance Proton Exchange Membrane Fuel Cells
Tingting Mao, Haiyang Fan et al.
Jul 2026
10.1021/jacs.6c05625
Ti3+-O Acid–Base Pairs for Efficient Solar-Driven Photothermal Nonoxidative Ethane Dehydrogenation
Yuwen Sun, Kun Gong et al.
Jul 2026
10.1021/jacs.6c08665
Total Synthesis of Benthol A: Evidence for a Structure Revision
Guanghao Huang, Andrea Tomio et al.
Jul 2026
10.1021/jacs.6c05580
Accelerated Self-Photopolymerization of Phenolics in Microdroplets Contributes to the Brown Carbon Formation
Haoran Yu, Xinrui Yang et al.
Jul 2026
10.1021/jacs.6c10186
Deciphering the Specificity of Reversible DNA-Phosphate ADP-Ribosylation via the Precise Synthesis and Enzymatic Profiling of Nucleotide-Phospho-ADP-Ribosyl Probes
Lingxiao Liu, Yang Lu et al.
Jul 2026
10.1021/jacs.6c02874