Results 141 to 150 of about 1,367,655 (261)

Interface free energy

Scholarpedia, 2010
openaire   +1 more source

Fluorination: A strategy to tune the interactions of molecules and nanoscale systems with biological matter

FEBS Open Bio, EarlyView.
This minireview explores fluorination as a key strategy to optimize therapeutic molecules and nanocarriers. By incorporating different fluorinated motifs—from single atoms to linear and branched chains—drug delivery, cellular uptake, and colloidal stability can be improved and fine‐tuned.
Martina Beccalli, Beatrice Lucia Bona, Francesca Baldelli Bombelli   +2 more
wiley   +1 more source

Assessment of the Binding Affinity of Covalent Inhibitors of Cruzain and Cathepsin L Using Relative Binding Free Energy. [PDF]

ChemMedChem
Magno YC, Barbosa LF, Oliveira MVD, Lameira J, Montanari CA.   +4 more
europepmc   +1 more source

Chronobiology of Cancer: How Aging Fuels Oncogenesis at the Molecular Level

Aging and Cancer, EarlyView.
This graphical abstract illustrates the key biological pathways linking aging with cancer development and progression. In the upper left, cumulative exposure to ultraviolet radiation, toxins, and reactive oxygen species (ROS) causes DNA damage and genomic instability, whereas age‐related decline in repair mechanisms, such as ATM/ATR, BER, and NER ...
Anu Singh, Aroonima Misra, Sufian Zaheer
wiley   +1 more source

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF. [PDF]

J Chem Inf Model
Tempkin JOB, Aydin F, Essiz S, Yang Y, Carpenter TS, Durrant DE, Morrison DK, Ingólfsson HI, Streitz FH, Nissely DV, Lightstone FC, Zhang X.   +11 more
europepmc   +1 more source

Digital Cognitive Testing in Mitochondrial Disease: Validity and Challenges for Clinical Trial Use

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Background Primary mitochondrial disease is a group of genetic disorders caused by pathogenic variants in nuclear or mitochondrial DNA, often resulting in progressive neurodegeneration and cognitive decline. Current management is primarily supportive, though recent research offers hope for disease‐modifying treatments in the future.
Oksana Pogoryelova, Jan Smeitink, Herma Renkema, Rosabeth White, Frankie Barton, Rachel Lyon, Jane Newman, Aye Moe, Yi Shiau Ng, Grainne Siobhan Gorman   +9 more
wiley   +1 more source

Dual-Coordinate Relative Free Energy Simulations Using Machine-Learned Interatomic Potentials. [PDF]

J Chem Theory Comput
Picha AK, Boresch S.
europepmc   +1 more source

Diabetes‐Associated Cognitive Impairment: Pathophysiology and Emerging Therapies

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Diabetes‐associated cognitive impairment (DACI) is a common yet underrecognized condition, manifesting along a spectrum from mild cognitive impairment to dementia. DACI encompasses patients who develop vascular dementia (VaD) or Alzheimer's disease (AD) with diabetes as a risk factor; however, in certain patients, particularly those lacking ...
Osman Corbali, Priyanka Menon, Halil I. Corbali, Ram Jagannathan, Allan I. Levey   +4 more
wiley   +1 more source

A Functional Investigation of Antibody Fc-FcRn Variant Binding Guided by In Silico Free Energy Perturbation Methods. [PDF]

J Mol Biol
Sampson JM, Sergeeva AP, Gao T, Kwon YD, Reddem E, Bahna FA, Mannepalli SM, Zhang B, Kwong PD, Shapiro L, Honig B, Friesner RA.   +11 more
europepmc   +1 more source

Neurological, Neurodevelopmental and Treatment Outcomes in Patients With Pyruvate Dehydrogenase Complex Deficiency

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective The aim of this study was to characterize intellectual and motor function, neurological features including epilepsy, treatment response, and adaptive behavior in patients with pyruvate dehydrogenase complex deficiency (PDCD) in Sweden.
Antri Savvidou, Colin Reilly, Kalliopi Sofou, Sofia Ygberg, Erik A. Eklund, Karin Naess, Niklas Darin   +6 more
wiley   +1 more source