Results 31 to 40 of about 4,096,407 (285)

Computational Chemistry at Novartis

CHIMIA, 2005
Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they
Richard Lewis, Peter Ertl, Edgar Jacoby, Marina Tintelnot-Blomley, Peter Gedeck, Romain M. Wolf, Manuel C. Peitsch   +6 more
doaj   +1 more source

Ligand‐dependent transcriptional heterogeneity in cell cycle gene expression delays G1/S entry

FEBS Letters, EarlyView.
EGF and HRG induce distinct G1/S progression programs in ErbB2‐amplified BT474 breast cancer cells. Despite activating the potent ErbB2–ErbB3 heterodimer, HRG does not accelerate cell‐cycle entry. Instead, EGF promotes earlier restriction‐point passage via ERK–FOS signaling, whereas HRG activates the AKT–MYC axis, driving transcriptional heterogeneity ...
Ririn Rahmala Febri, Ayaka Nagasato‐Ichikawa, Keita Iida, Shuhei Kimura, Akira Imamoto, Mariko Okada   +5 more
wiley   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source

Parallel Computational Chemistry Made Easier: The Development of NWChem

, 1995
We describe the design philosophy, structure, and supporting tool kits of the NWChem computational chemistry package. The primary purpose of this effort was to develop efficient parallel algorithms for a broad range of methods commonly used in ...
Nicholas JB, Bernholdt, D E, Nieplocha, J, Long, X, Guest MF, Neiplocha J, Taylor, H L, Guest, M F, Long X, Apra, E, Harrison, R J, Kutteh, R A, Nichols, J A, Kendall RA, Littlefield RJ, Kendall, R A, Wong AT, Fann, G I, Littlefield, R J, Apra E, Harrison RJ, Fruchtl HF, Taylor HL, Kutteh RA, Bernholdt DE, Fruchtl, Herbert Anton, Nicholas, J B, Fann GI, Nichols JA   +28 more
core   +1 more source

Functional comparison of EncB and EncC cargo proteins in iron storage within the Myxococcus xanthus encapsulin

FEBS Letters, EarlyView.
Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell, Thomas Walther, Egbert Hoiczyk   +2 more
wiley   +1 more source

Computational Chemistry and Catalysis: Prediction and Design

, 2023
The combination of computational chemistry and catalysis is an insightful approach that can be utilized to predict and design a catalyst, its function and the outcome of the catalytic chemical reaction that this catalyst activates in terms of activity ...
Salah-Eddine Stiriba
core   +1 more source

Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

iScience, 2023
Summary: Oxygen redox electrocatalysis is the crucial electrode reaction among new-era energy sources. The prerequisite to rationally design an ideal electrocatalyst is accurately identifying the structure-activity relationship based on the so-called ...
Dantong Zhang, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi, Dongfeng Xue   +8 more
doaj   +1 more source

The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation

FEBS Letters, EarlyView.
Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge, Vivian Pogenberg, Alexander Baumgart, Bente Siebels, Hartmut Schlüter, Michael Hecht‐Bucher, Aymelt Itzen   +6 more
wiley   +1 more source

Prospecting the protein design landscape

FEBS Letters, EarlyView.
This review outlines the current state of various protein design approaches. We discuss the current possibilities enabled by recently released tools, highlight future avenues to pursue in protein design, and underscore the crucial role of key databases and resources for successful protein design workflows.
Jakob R. Riccabona, Katharina T. Stonig, Jens Meiler, Clara T. Schoeder, Monica L. Fernández‐Quintero   +4 more
wiley   +1 more source

Educational Computational Chemistry for In-Service Chemistry Teachers: A Data Mining Approach to E-Learning Environment Redesign

Education Sciences, 2023
The use of technology in education has experienced significant growth in recent years. In this regard, computational chemistry is considered a dynamic element due to the constant advances in computational methods in chemistry, making it an emerging ...
José Hernández-Ramos, Lizethly Cáceres-Jensen, Jorge Rodríguez-Becerra   +2 more
doaj   +1 more source