Results 21 to 30 of about 32,414 (264)
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Parallel atomistic simulations [PDF]
Computer Physics Communications, 2000 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire +2 more sources
Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations
FEBS Letters, EarlyView.The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas +6 more
wiley +1 more source
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
Atomistic aspects of ductile responses of cubic silicon carbide during nanometric cutting
, 2011 Cubic silicon carbide (SiC) is an extremely hard and brittle material having unique blend of material properties which makes it suitable candidate for microelectromechanical systems and nanoelectromechanical systems applications.
Reuben, Robert L +15 more
core +1 more source
Stability, instability, and error of the force-based quasicontinuum approximation [PDF]
, 2009 Due to their algorithmic simplicity and high accuracy, force-based model coupling techniques are popular tools in computational physics. For example, the force-based quasicontinuum (QCF) approximation is the only known pointwise consistent quasicontinuum
Luskin, Mitchell Barry +5 more
core +1 more source
Interpreting the effects of DNA polymerase variants at the structural level
Molecular Oncology, EarlyView.Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi +7 more
wiley +1 more source
Multi-scale simulation of the nano-metric cutting process
, 2010 Molecular dynamics (MD) simulation and the finite element (FE) method are two popular numerical techniques for the simulation of machining processes. The two methods have their own strengths and limitations.
Cheng, K, Sun, X
core +1 more source
Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation [PDF]
, 2010 The accuracy of atomistic-to-continuum hybrid methods can be guaranteed only for deformations where the lattice configuration is stable for both the atomistic energy and the hybrid energy.
Luskin, Mitchell Barry +2 more
core +1 more source
Molecular Oncology, EarlyView.The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka +9 more
wiley +1 more source