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Keywords: molecular dynamics
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Biosci Rep (2022) 42 (4): BSR20211406.
Published: 12 April 2022
... and of their lipid-binding domains are typically solved in a soluble form, sometimes with a lipid or lipid headgroup at the binding site. To provide a detailed molecular view of PMP interactions with the membrane, computational methods such as molecular dynamics (MD) simulations can be applied. Here, we outline...
Biosci Rep (2018) 38 (4): BSR20180056.
Published: 06 July 2018
... residues in close proximity to the hemoglobin-binding region and the active site cavity (ASC), respectively. The mutations changed the distribution of hydrogen bonds and the local electrostatic potential. Long-term molecular dynamics (MD) simulations demonstrated the destabilization of the mutant proteins...
Includes: Supplementary data
Biosci Rep (2018) 38 (3): BSR20180609.
Published: 29 June 2018
... (AChE) was performed by the oxime asoxime (HI-6) at different pH in the presence and absence of lyotropic salts: a neutral salt (NaCl), a strong chaotropic salt (LiSCN) and strong kosmotropic salts (ammonium sulphate and phosphate HPO 4 2− ). At the same time, molecular dynamic (MD) simulations...
Biosci Rep (2015) 35 (5): e00258.
Published: 19 October 2015
...) to the tetratricopeptide repeat (TPR) domain of cyclophilin 40 (Cyp40) allosterically changes the dynamics of the cyclophilin-active site and reduces peptidyl-prolyl isomerase (PPIase) activity. allostery heat-shock protein 90 immunophilin molecular dynamics peptidyl-prolyl isomerase tetratricopeptide (TPR...
Includes: Supplementary data
Biosci Rep (1998) 18 (1): 39–48.
Published: 01 February 1998
...Atushi Suenaga; Yuto Komeiji; Masami Uebayasi; Toshiyuki Meguro; Minoru Saito; Ichiro Yamato The ion permeation process, driven by a membrane potential through an outer membrane protein, OmpF porin of Escherichia coli , was simulated by molecular dynamics. A Na + ion, initially placed...