Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”

Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”

Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”

Expression of HSP70 and annexin A2 in the internal part of the pulmonary artery from CTEPH patients and the pulmonary artery from lung transplant donors (control). by William Salibe-Filho (9727738)

<i>In vitro</i> treatment with the broad spectrum caspase inhibitor Q-VD-OPh reduces the number of active caspase-3-positive cells in parallel with a decrease in the entry of micro... by María Martín-Estebané (623506)

SIM and SIMA detection in real samples. by Ewa Paszkowska (21246702)

Solvents for homogenization and extraction selection. by Ewa Paszkowska (21246702)

Fig 4 - by Amanda C. Hahn (17241106)

Correlation between difference in radial positions and spatial distance. by Elizabeth H. Finn (7060988)

Correlation between radial positions at all probes tested. by Elizabeth H. Finn (7060988)

Heatmaps for direction and significance of dependence on radial position for all pairs in HFF cells. by Elizabeth H. Finn (7060988)

Heatmaps for direction and significance of dependence on radial position for pairs in the same radial shell HFF cells. by Elizabeth H. Finn (7060988)

Intrinsic variability in radial position at all tested loci and correlations with sequencing data. by Elizabeth H. Finn (7060988)

Representative faces for cleft and normal/healthy infant groups (composite images used here to protect individual identities) illustrating the eye and mouth regions of interest ana... by Amanda C. Hahn (17241106)

The bottom panel shows the global field power of the grand average ERP calculated over condition and participant. by Amanda C. Hahn (17241106)

Nonmetric multidimensional scaling ordination of vascular plants in a matrix of 93 plots x 36 species along the DMTS haul road in Cape Krusenstern National Monument, Alaska. by Peter N. Neitlich (4034300)

Associations between different levels of institutional courage (at -1SD, the mean, and +1SD) with somatic symptoms at different levels of institutional betrayal (at -1SD and +1SD). by Alec M. Smidt (14504514)

Associations between different levels of institutional courage (at -1SD, the mean, and +1SD) with gender bias at different levels of institutional betrayal (at -1SD and +1SD). by Alec M. Smidt (14504514)

Associations between different levels of institutional courage (at -1SD, the mean, and +1SD) with job satisfaction at different levels of institutional betrayal (at -1SD and +1SD). by Alec M. Smidt (14504514)

A2PP inhibits <i>M</i>. <i>hyorhinis</i> infection. by Shiqin Yuan (848670)