The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study
J Guo, X Wang, H Sun, H Liu, X Yao - Journal of molecular modeling, 2012 - Springer
Insulin-like growth factor-II (IGF-II) is a key regulator of cell growth, survival, migration and
differentiation, and is thus pivotal in many cancers. An individual with a high IGF-II level is at …
differentiation, and is thus pivotal in many cancers. An individual with a high IGF-II level is at …
[HTML][HTML] Structural and functional analysis of Campylobacter jejuni PseG: a udp-sugar hydrolase from the pseudaminic acid biosynthetic pathway
ES Rangarajan, A Proteau, Q Cui, SM Logan… - Journal of Biological …, 2009 - ASBMB
Flagella of the bacteria Helicobacter pylori and Campylobacter jejuni are important virulence
determinants, whose proper assembly and function are dependent upon glycosylation at …
determinants, whose proper assembly and function are dependent upon glycosylation at …
Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by …
Since cyanide potentiates the inhibitory activity of several monoamine oxidase (MAO)
inhibitors, a series of carbonitrile-containing aminoheterocycles was examined to explore …
inhibitors, a series of carbonitrile-containing aminoheterocycles was examined to explore …
Computational determination of binding structures and free energies of phosphodiesterase-2 with benzo [1, 4] diazepin-2-one derivatives
B Yang, A Hamza, G Chen, Y Wang… - The Journal of Physical …, 2010 - ACS Publications
Phosphodiesterase-2 (PDE2) is a key enzyme catalyzing hydrolysis of both cyclic adenosine
monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) that serve as …
monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) that serve as …
Enhancing bezlotoxumab binding to C. difficile toxin B2: insights from computational simulations and mutational analyses for antibody design
K Karnchanapandh, K Sanachai… - Journal of …, 2024 - Taylor & Francis
Clostridioides difficile infection (CDI) is a significant concern caused by widespread
antibiotic use, resulting in diarrhea and inflammation from the gram-positive anaerobic …
antibiotic use, resulting in diarrhea and inflammation from the gram-positive anaerobic …
Interdomain interactions modulate collective dynamics of the metal-binding domains in the Wilson disease protein
A Rodriguez-Granillo, A Crespo… - The Journal of …, 2010 - ACS Publications
Wilson disease protein or ATP7B is a key player in human copper (Cu) homeostasis.
Belonging to the P1B type subfamily of ATPases, its N-terminal region contains six soluble …
Belonging to the P1B type subfamily of ATPases, its N-terminal region contains six soluble …
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction
T Sulea, H Hogues, EO Purisima - Journal of computer-aided molecular …, 2012 - Springer
We carried out a prospective evaluation of the utility of the SIE (solvation interaction energy)
scoring function for virtual screening and binding affinity prediction. Since experimental …
scoring function for virtual screening and binding affinity prediction. Since experimental …
Binding interactions of EDCs to human estrogen‐related receptor gamma deciphered by multiple molecular dynamics and energy calculations
J Yang, L Chen, X Huang, B Zhao… - International Journal of …, 2024 - Wiley Online Library
Abstract Dichloro‐diphenyl‐trichloroethane (DDT) analogs, classified as environmental
endocrine disrupting compounds (EDCs), have been extensively employed as potent …
endocrine disrupting compounds (EDCs), have been extensively employed as potent …
Computational study of bindings of HL9, a nonapeptide fragment of human lysozyme, to HIV-1 fusion protein gp41
YD Hartono, AN Lee, S Lee-Huang, D Zhang - Bioorganic & medicinal …, 2011 - Elsevier
HL9 is a nonapeptide fragment of human lysozyme which has been shown to have anti-HIV-
1 activity in nanomolar concentration. This study aims to explain this inhibitory activity by …
1 activity in nanomolar concentration. This study aims to explain this inhibitory activity by …
Targeting the cell wall of Mycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem with L,D-transpeptidase 2
The single crystal X-ray structure of the extracellular portion of the L, D-transpeptidase (ex-
LdtMt2–residues 120–408) enzyme was recently reported. It was observed that imipenem …
LdtMt2–residues 120–408) enzyme was recently reported. It was observed that imipenem …