Dynamic free energy surfaces for sodium diffusion in type II silicon clathrates

2016 ◽  
Vol 18 (7) ◽  
pp. 5121-5128 ◽  
Author(s):  
J. G. Slingsby ◽  
N. A. Rorrer ◽  
L. Krishna ◽  
E. S. Toberer ◽  
C. A. Koh ◽  
...  
Keyword(s):  
Free Energy ◽  
Wide Band ◽  
Band Gaps ◽  
Type Ii ◽  
Silicon Clathrates ◽  
Photovoltaic Materials ◽  
Earth Abundant ◽  
Energy Surfaces ◽  
Sodium Diffusion

Earth abundant semiconducting type II Si clathrates have attracted attention as photovoltaic materials due to their wide band gaps.

Tunable Band Gaps in MUV-10(M): A Family of Photoredox-Active MOFs with Earth-Abundant Open Metal Sites

2021 ◽  
Author(s):  
Kevin Fabrizio ◽  
Konstantinos A. Lazarou ◽  
Lillian I. Payne ◽  
Liam P. Twight ◽  
Stephen Golledge ◽  
...  
Keyword(s):  
Band Gaps ◽  
Open Metal Sites ◽  
Earth Abundant

scholarly journals Defect Engineering in Multinary Earth-Abundant Chalcogenide Photovoltaic Materials

2017 ◽  
Vol 7 (11) ◽  
pp. 1602366 ◽  
Author(s):  
Donghyeop Shin ◽  
Bayrammurad Saparov ◽  
David B. Mitzi
Keyword(s):  
Defect Engineering ◽  
Photovoltaic Materials ◽  
Earth Abundant

scholarly journals Free Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitor Using Metadynamics

2021 ◽  
Author(s):  
Pär Söderhjelm ◽  
Mandar Kulkarni
Keyword(s):  
Free Energy ◽  
Trypsin Inhibitor ◽  
Side Chain ◽  
Side Chains ◽  
Aromatic Residues ◽  
Basic Pancreatic Trypsin Inhibitor ◽  
Pancreatic Trypsin Inhibitor ◽  
Energy Surfaces ◽  
Aromatic Side Chains

Aromatic side-chains (phenylalanine and tyrosine) of a protein flip by 180° around the Cβ-Cγ axis (χ2 dihedral of side-chain) producing two symmetry-equivalent states. The ring-flip dynamics act as an NMR probe to understand local conformational fluctuations. Ring-flips are categorized as slow (ms onwards) or fast (ns to near ms) based on timescales accessible to NMR experiments. In this study, we investigated the ability of the infrequent metadynamics approach to discriminate between slow and fast ring-flips for eight individual aromatic side-chains (F4, Y10, Y21, F22, Y23, F33, Y35, F45) of basic pancreatic trypsin inhibitor (BPTI). Well-tempered metadynamics simulations were performed to observe ring-flipping free energy surfaces for all eight aromatic residues. The results indicate that χ2 as a standalone collective variable (CV) is not sufficient to classify fast and slow ring-flips. Most of the residues needed χ1 (N−Cχα) as a complementary CV, indicating the importance of librational motions in ring-flips. Multiple pathways and mechanisms were observed for residues F4, Y10, and F22. Recrossing events are observed for residues F22 and F33, indicating a possible role of friction effects in the ring-flipping. The results demonstrate the successful application of the metadynamics based approach to estimate ring-flip rates of aromatic residues in BPTI and identify certain limitations of the approach.

Efficient route to phase selective synthesis of type II silicon clathrates with low sodium occupancy

CrystEngComm ◽  
2014 ◽  
Vol 16 (19) ◽  
pp. 3940-3949 ◽  
Author(s):  
Lakshmi Krishna ◽  
Lauryn L. Baranowski ◽  
Aaron D. Martinez ◽  
Carolyn A. Koh ◽  
P. Craig Taylor ◽  
...  
Keyword(s):  
Selective Synthesis ◽  
Type Ii ◽  
Silicon Clathrates ◽  
Low Sodium ◽  
Efficient Route
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