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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration

Continuum solvation methods are frequently used to increase the efficiency of computational methods to estimate free energies. In this paper, we have evaluated how well such methods estimate the nonpolar solvation free-energy change when a ligand binds to a protein. Three different continuum methods at various levels of approximation were considered, viz., the polarized continuum model (PCM), a me

Once Upon a Site - a story of archaeological knowledge production

Accurate prediction of substitution rates at protein sites with a mutation-selection model

Active Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes : The Case of Serum Paraoxonase 1

A Site Selection of An Energy Island in the North Sea: Optimal Location in an Ecological and an Economic Scenario Using a Multicriteria Decision Analysis (MCDA)

Admission Control Schemes Guaranteeing Customer QoS in Commercial Web Sites

Making and Contesting Far Right Sites of Memory : A Case Study on Romania

Seasonal dynamics of haemosporidian (Apicomplexa, Haemosporida) parasites in house sparrows Passer domesticus at four European sites : comparison between lineages and the importance of screening methods

Infectious diseases often vary seasonally in a predictable manner, and seasonality may be responsible for geographical differences in prevalence. In temperate regions, vector-borne parasites such as malaria are expected to evolve lower virulence and a time-varying strategy to invest more in transmission when vectors are available. A previous model of seasonal variation of avian malaria described a

The role of blogs and news sites in science communication during the COVID-19 pandemic

Multi-site interactions : Understanding the offsite impacts of land use change on the use and supply of ecosystem services

Java wildcards meet definition-site variance

Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.

Eight Nucleotide Substitutions Inhibit Splicing to HPV-16 3'-Splice Site SA3358 and Reduce the Efficiency by which HPV-16 Increases the Life Span of Primary Human Keratinocytes.

Effects on rural House Sparrow and Tree Sparrow populations by experimental nest-site addition

An Enzyme with High Catalytic Proficiency Utilizes Distal Site Substrate Binding Energy to Stabilize the Closed State but at the Expense of Substrate Inhibition

The proper way of dwelling at the Early Neolithic gathering site of Almhov in Scania, Sweden

Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

The microbial biodiversity at the archeological site of Tel Megiddo (Israel)

Post-breeding traits and disturbance ecology of Kentish Plovers Charadrius alexandrinus at a moulting site in the German Wadden Sea

Prevalence of avian haemosporidian parasites is positively related to the abundance of host species at multiple sites within a region