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Reaction dynamics

Multiscale Modelling Tool: Mathematical modelling of collective behaviour without the maths

James A. R. Marshall, Andreagiovanni Reina, Thomas Bose

Graph-theoretical analysis for energy landscape reveals the organization of state transitions in the resting-state human cerebral cortex

Jiyoung Kang, Chongwon Pae, Hae-Jeong Park

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

Rodrigo Recabarren, Edison H. Osorio, [ ... ], Jans H. Alzate-Morales

SimKinet: A free educational tool based on an electrical analogy to solve chemical kinetic equations

Manuel Caravaca, Pilar Sanchez-Andrada, Antonio Soto-Meca

Detailed characterization of the solution kinetics and thermodynamics of biotin, biocytin and HABA binding to avidin and streptavidin

Roberto F. Delgadillo, Timothy C. Mueser, [ ... ], Lawrence J. Parkhurst

Prediction of perturbed proton transfer networks

Marco Reidelbach, Marcus Weber, Petra Imhof

Prevalence, transitions and factors predicting transition between frailty states among rural community-dwelling older adults in Malaysia

Nur Sakinah Ahmad, Noran Naqiah Hairi, [ ... ], Awang Bulgiba

Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation

Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa, Dmytro M. Hovorun

Mutations close to a hub residue affect the distant active site of a GH1 β-glucosidase

Valquiria P. Souza, Cecília M. Ikegami, Guilherme M. Arantes, Sandro R. Marana

Bacterial versus human thymidylate synthase: Kinetics and functionality

Zahidul Islam, Ilya Gurevic, [ ... ], Amnon Kohen

Thermal adaptation of mesophilic and thermophilic FtsZ assembly by modulation of the critical concentration

Luis Concha-Marambio, Paula Maldonado, [ ... ], Felipe Montecinos-Franjola

Defining and characterizing the critical transition state prior to the type 2 diabetes disease

Bo Jin, Rui Liu, [ ... ], Xuefeng B. Ling

Formal reasoning about systems biology using theorem proving

Adnan Rashid, Osman Hasan, Umair Siddique, Sofiène Tahar

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