机译:细菌视紫红质的质子存储站点:微观pK_a和红外光谱的量子力学/分子力学模拟的新见解
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States;
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States;
Department of Physical and Theoretical Chemistry, Technische Universitat Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany;
Department of Physical and Theoretical Chemistry, Technische Universitat Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany;
Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstrasse 12, 76131 Karlsruhe, Germany;
Department of Physical and Theoretical Chemistry, Technische Universitat Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany,Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstrasse 12, 76131 Karlsruhe, Germany;
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States;
机译:从经典分子力学和杂交量子力学/分子力学分子动力学模拟的Cloq通过CloQ进行机械洞察 - 独立戊烯。
机译:大黄素在水溶液中的质子化/去质子化过程和pK_a测定:紫外/可见分光光度法滴定和量子/分子力学计算
机译:通过碳纳米管将质子转移的量子 - 力学/分子力学动力学模拟抑制质子指示器
机译:局部场效应对非线性光学性质的影响:量子力学和分子力学组合模型的启示
机译:使用量子力学(QM)和混合量子力学/分子力学(QM / MM)方法研究酶的反应机理。
机译:质子存储站点在细菌视紫红质:从微观的pKa和红外光谱的Qm / mm模拟新的见解
机译:量子力学/分子力学分子动力学模拟中水溶性叶绿素结合蛋白光谱密度的理论表征