Results 141 to 150 of about 70,225 (278)

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization. [PDF]

J Chem Inf Model
Blanco-Gonzalez A, Betancourt W, Snyder RM, Zhang S, Giese TJ, Piskulich ZA, Götz AW, Merz KM, York DM, Aktulga HM, Manathunga M.   +10 more
europepmc   +1 more source

Asymmetric sanctions and corruption: Theory and practice in China

Economic Inquiry, EarlyView.
Abstract Asymmetric punishment of partners in crime, intended to incentivize whistle‐blowing, may increase detection and deterrence. The idea is age‐old but its use against corruption is not frequent. We study a 1997 Chinese reform that strengthened such asymmetries for some forms of bribery.
Maria Perrotta Berlin, Martin Dufwenberg, Bei Qin, Giancarlo Spagnolo   +3 more
wiley   +1 more source

DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations. [PDF]

J Comput Chem
Purtscher FRS, Penz A, Gallmetzer JM, Gamper J, Hofer TS.   +4 more
europepmc   +1 more source

Closed‐Form Optimal Investment Under Generalized GARCH Models

European Financial Management, EarlyView.
ABSTRACT This paper introduces a new class of stochastic volatility models for asset prices, the generalized Heston Nandi GARCH (GHN‐GARCH), with the primary objective of optimal dynamic asset allocation under expected utility theory for constant relative risk aversion investors. We study some of its theoretical properties, and demonstrate that the GHN‐
Marcos Escobar‐Anel, Tobias Lausser, Rudi Zagst   +2 more
wiley   +1 more source

MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations. [PDF]

J Chem Inf Model
Shivakumar S, Frumenzio G, Musiani F, Affinito F, Ippoliti E, Raghavan B, Rossetti G, Mandelli D, Carloni P.   +8 more
europepmc   +1 more source

CGCompiler: Automated Coarse-Grained Molecule Parametrization via Noise-Resistant Mixed-Variable Optimization. [PDF]

J Chem Theory Comput, 2023
Stroh KS, Souza PCT, Monticelli L, Risselada HJ.   +3 more
europepmc   +1 more source

Discovery of a cryptic aminoacidic triad involved in the temperature adaptation of GH1 enzymes

The FEBS Journal, EarlyView.
Cold‐active enzymes retain high catalytic activity at low temperatures but are characterized by thermal instability, a behavior not fully understood. Comparison between a cold‐active GH1 and its mesophilic counterparts highlights the role of a three‐residue motif (W‐M‐F) in conferring structural stability to a mesophilic GH1.
Stefania Digiovanni, Gabriel Oanca, Marco Orlando, Marina Lotti, Johan Åqvist, Marco Mangiagalli   +5 more
wiley   +1 more source

Automated parametrization of small molecules within the Martini 3 coarse-grained model guided by experimental log P values. [PDF]

Sci Rep
Kelidou M, Stroh KS, Risselada HJ.
europepmc   +1 more source

Search and Inventory in Over‐the‐Counter Markets

International Economic Review, EarlyView.
ABSTRACT We investigate the sources of the dealer centrality premium in the over‐the‐counter market for corporate bonds. We model dealer heterogeneity by allowing the dealer's status in the network to determine search effort and inventory costs when choosing to conduct riskless principal or principal trades.
Evan Dudley, Hongfei Sun, Chengjie Diao
wiley   +1 more source

Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows. [PDF]

Macromolecules
Turney HN, Matta M.
europepmc   +1 more source