Polar Substitutions on the Surface of a Lipase Substantially Improve Tolerance in Organic Solvents.

Biocatalysis in organic solvents (OSs) enables more efficient routes to the synthesis of various valuable chemicals. However, OSs often reduce enzymatic activity, which limits the use of enzymes in OSs. Herein, we report a comprehensive understanding of interactions between surface polar substitutions and DMSO by integrating molecular dynamics (MD) simulations of 45 variants from Bacillus subtilis lipase A (BSLA) and substitution landscape into a "BSLA-SSM" library.

Using Molecular Simulation to Guide Protein Engineering for Biocatalysis in Organic Solvents.

Biocatalysis in organic solvents (OSs) is very appealing for the industry in producing bulk and/or fine chemicals, such as pharmaceuticals, biodiesel, and fragrances. The poor performance of enzymes in OSs (e.g.

Comparison of Two Prostate Cancer Risk Calculators that Include the Prostate Health Index.

Background: Risk prediction models for prostate cancer (PCa) have become important tools in reducing unnecessary prostate biopsies. The Prostate Health Index (PHI) may increase the predictive accuracy of such models.

Objectives: To compare two PCa risk calculators (RCs) that include PHI.

The added value of percentage of free to total prostate-specific antigen, PCA3, and a kallikrein panel to the ERSPC risk calculator for prostate cancer in prescreened men.

Background: Prostate-specific antigen (PSA) testing has limited accuracy for the early detection of prostate cancer (PCa).

Objective: To assess the value added by percentage of free to total PSA (%fPSA), prostate cancer antigen 3 (PCA3), and a kallikrein panel (4k-panel) to the European Randomised Study of Screening for Prostate Cancer (ERSPC) multivariable prediction models: risk calculator (RC) 4, including transrectal ultrasound, and RC 4 plus digital rectal examination (4+DRE) for prescreened men.

Design, Setting, And Participants: Participants were invited for rescreening between October 2007 and February 2009 within the Dutch part of the ERSPC study.

Graphical assessment of incremental value of novel markers in prediction models: From statistical to decision analytical perspectives.

New markers may improve prediction of diagnostic and prognostic outcomes. We aimed to review options for graphical display and summary measures to assess the predictive value of markers over standard, readily available predictors. We illustrated various approaches using previously published data on 3264 participants from the Framingham Heart Study, where 183 developed coronary heart disease (10-year risk 5.