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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

published 30 Sep 2019

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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

published 09 Sep 2019

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

Rodrigo Recabarren, Edison H. Osorio, Julio Caballero, Iñaki Tuñón, Jans H. Alzate-Morales

published 04 Sep 2019

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

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

published 08 Mar 2019

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

Roberto F. Delgadillo, Timothy C. Mueser, Kathia Zaleta-Rivera, Katie A. Carnes, José González-Valdez, Lawrence J. Parkhurst

published 28 Feb 2019

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Prediction of perturbed proton transfer networks

Marco Reidelbach, Marcus Weber, Petra Imhof

published 12 Dec 2018

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

Nur Sakinah Ahmad, Noran Naqiah Hairi, Mas Ayu Said, Shahrul Bahyah Kamaruzzaman, Wan Yuen Choo, Farizah Hairi, Sajaratulnisah Othman, Norliana Ismail, Devi Peramalah, Shathanapriya Kandiben, Zainudin Mohd Ali, Sharifah Nor Ahmad, Inayah Abdul Razak, Awang Bulgiba

published 05 Nov 2018

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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

published 27 Jun 2018

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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

published 06 Jun 2018

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Bacterial versus human thymidylate synthase: Kinetics and functionality

Zahidul Islam, Ilya Gurevic, Timothy S. Strutzenberg, Ananda K. Ghosh, Tasnia Iqbal, Amnon Kohen

published 01 May 2018

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

Luis Concha-Marambio, Paula Maldonado, Rosalba Lagos, Octavio Monasterio, Felipe Montecinos-Franjola

published 05 Oct 2017

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

Bo Jin, Rui Liu, Shiying Hao, Zhen Li, Chunqing Zhu, Xin Zhou, Pei Chen, Tianyun Fu, Zhongkai Hu, Qian Wu, Wei Liu, Daowei Liu, Yunxian Yu, Yan Zhang, Doff B. McElhinney, Yu-Ming Li, Devore S Culver, Shaun T. Alfreds, Frank Stearns, Karl G. Sylvester, Eric Widen, Xuefeng B. Ling

published 07 Jul 2017

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Formal reasoning about systems biology using theorem proving

Adnan Rashid, Osman Hasan, Umair Siddique, Sofiène Tahar

published 03 Jul 2017

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