Results 61 to 70 of about 603,627 (298)

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Spontaneous Hinge-Bending Motions of Angiotensin I Converting Enzyme: Role in Activation and Inhibition

Molecules, 2020
The inhibition of human angiotensin I converting enzyme (ACE) has been regarded as a promising approach for the treatment of hypertension. Despite research attempts over many years, our understanding the mechanisms of activation and inhibition of ACE is ...
Thi Tuong Vy, Seong-Yeong Heo, Won-Kyo Jung, Myunggi Yi   +3 more
doaj   +1 more source

Simulation of Claylike Colloids [PDF]

, 2005
We investigate properties of dense suspensions and sediments of small spherical silt particles by means of a combined Molecular Dynamics (MD) and Stochastic Rotation Dynamics (SRD) simulation.
D. J. Shaw, G. Lagaly, G. Wang, Hans J. Herrmann, I. D. Morrison, J. A. Lewis, J. F. Richardson, J. Mahanty, Jens Harting, K. S. Schmitz, M. P. Allen, Martin Hecht, R. J. Hunter, R. Oberacker, Thomas Ihle, W. B. Russel   +15 more
core   +2 more sources

Predicting Epileptogenic Tubers in Patients With Tuberous Sclerosis Complex Using a Fusion Model Integrating Lesion Network Mapping and Machine Learning

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Accurate localization of epileptogenic tubers (ETs) in patients with tuberous sclerosis complex (TSC) is essential but challenging, as these tubers lack distinct pathological or genetic markers to differentiate them from other cortical tubers.
Tinghong Liu, Qi Wang, Suhui Kuang, Dezhi Cao, Ping Ding, Shaohui Zhang, Haihua Wei, Zhirong Wei, Jinshan Xu, Xinyu Huang, Bing Liu, Shuli Liang   +11 more
wiley   +1 more source

Structural exploration of the PfBLM Helicase-ATP Binding Domain and implications in the quest for antimalarial therapies

Journal of Vector Borne Diseases
Background & objectives: The battle against malaria has witnessed remarkable progress in recent years, characterized by increased funding, development of life-saving tools, and a significant reduction in disease prevalence.
Hattan S Gattan, Bassam M Al-ahmadi, Abdullah F Shater, Nizar H Saeedi, Mohammed H Alruhaili   +4 more
doaj   +1 more source

In Silico Strategies in Tuberculosis Drug Discovery

Molecules, 2020
Tuberculosis (TB) remains a serious threat to global public health, responsible for an estimated 1.5 million mortalities in 2018. While there are available therapeutics for this infection, slow-acting drugs, poor patient compliance, drug toxicity, and ...
Stephani Joy Y. Macalino, Junie B. Billones, Voltaire G. Organo, Maria Constancia O. Carrillo   +3 more
doaj   +1 more source

Molecular dynamics simulation for microscope insight of liquid evaporation on a heated surface [PDF]

, 2009
This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009), Ji, C, Yan, Y, Yang, X   +3 more
core  

EMC/FDTD/MD simulation of carrier transport and electrodynamics in two-dimensional electron systems

, 2013
We present the implementation and application of a multiphysics simulation technique to carrier dynamics under electromagnetic excitation in supported two-dimensional electronic systems.
Hagness, S. C., Knezevic, I., Sule, N., Willis, K. J.   +3 more
core   +1 more source

Value of MRI Outcomes for Preventive and Early‐Stage Trials in Spinocerebellar Ataxias 1 and 3

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To examine the value of MRI outcomes as endpoints for preventive and early‐stage trials of two polyglutamine spinocerebellar ataxias (SCAs). Methods A cohort of 100 participants (23 SCA1, 63 SCA3, median Scale for the Assessment and Rating of Ataxia (SARA) score = 5, 42% preataxic, and 14 gene‐negative controls) was scanned at 3T up ...
Thiago J. R. Rezende, Emilien Petit, Young Woo Park, Sophie Tezenas du Montcel, James M. Joers, Jonathan M. DuBois, H. Moore Arnold, Michal Povazan, Ipek Özdemir, Guita Banan, Romain Valabregue, Philipp Ehses, Jennifer Faber, Chiadi U. Onyike, Peter B. Barker, Jeremy D. Schmahmann, Eva‐Maria Ratai, Sub H. Subramony, Thomas H. Mareci, Khalaf O. Bushara, Henry Paulson, Thomas Klockgether, Alexandra Durr, Tetsuo Ashizawa, Christophe Lenglet, Gülin Öz, READISCA Investigators   +26 more
wiley   +1 more source

Application of molecular dynamics simulation in self-assembled cancer nanomedicine

Biomaterials Research, 2023
Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so it is essential to ensure the self-assembly process at atomic level ...
Xueli Xu, Ao Liu, Shuangqing Liu, Yanling Ma, Xinyu Zhang, Meng Zhang, Jinhua Zhao, Shuo Sun, Xiao Sun   +8 more
doaj   +1 more source