?絵aussView 譌･譛ｬ隱槭?繝九Η繧｢繝ｫ繧貞?髢九＠縺ｦ縺?∪縺吶??

GaussView 5 譁ｰ讖溯?

GaussView縺ｯ縲；aussian縺ｮ蜈ｨ讖溯?繧剃ｽｿ逕ｨ縺ｧ縺阪ｋ繧ｰ繝ｩ繝輔ぅ繧ｫ繝ｫ繝ｻ繝ｦ繝ｼ繧ｶ繝ｼ繝ｻ繧､繝ｳ繧ｿ繝輔ぉ繝ｼ繧ｹ縺ｧ縺吶??
GaussView繧剃ｽｿ逕ｨ縺吶ｋ縺薙→縺ｫ繧医ｊ縲∫ｰ｡蜊倥↓Gaussian繧剃ｽｿ縺?％縺ｨ縺後〒縺阪∪縺吶??
GaussView5縺ｧ縺ｯ縲?GaussView4縺九ｉ莉･荳九?讖溯?縺悟ｼｷ蛹悶＆繧後※縺?∪縺吶??

• 蛻?ｭ先ｧ矩?�縺ｮ蛻?梵
• 蛻?ｭ舌?讒狗ｯ峨?菫ｮ豁｣
• 繧ｸ繝ｧ繝悶?險ｭ螳壽ｩ溯?
• 險育ｮ励?螳溯｡?
• 險育ｮ礼ｵ先棡縺ｮ陦ｨ遉ｺ

蛻?ｭ先ｧ矩?�縺ｮ蛻?梵

• 繝槭Ν繝√ン繝･繝ｼ繝｢繝ｼ繝峨〒縲∬｡ｨ遉ｺ縺ｮ繝ｬ繧､繧｢繧ｦ繝医ｒ險ｭ螳壼庄閭ｽ

• 蜴溷ｭ舌?繝上う繝ｩ繧､繝郁｡ｨ遉ｺ縺ｮ謖∫ｶ?

蛻?ｭ舌?讒狗ｯ峨?菫ｮ豁｣

• PDB繝輔ぃ繧､繝ｫ繧定ｪｭ縺ｿ霎ｼ繧?髫帙?∵ｰｴ蛻?ｭ舌ｒ蜷ｫ繧√ｋ縺句炎髯､縺吶ｋ縺矩∈謚槫庄閭ｽ
• PDB繝輔ぃ繧､繝ｫ繧定ｪｭ縺ｿ霎ｼ繧?髫帙?∵ｨ呎ｺ也噪縺ｪ谿句渕縺ｮ邨仙粋縺ｮ謖?､ｺ
• Mol2繝輔ぃ繧､繝ｫ繧定ｪｭ縺ｿ霎ｼ繧?髫帙?√Ο繝ｼ繝ｳ繝壹い髮ｻ蟄舌ｒ蜷ｫ繧√ｋ縺句､画鋤縺吶ｋ縺矩∈謚槫庄閭ｽ

• 驕ｸ謚槭＠縺溯､?焚縺ｮ蜴溷ｭ舌?驥榊ｿ?↓蜴溷ｭ舌ｄ繝輔Λ繧ｰ繝｡繝ｳ繝医ｒ驟咲ｽｮ縺吶ｋCentroid讖溯?縺ｮ霑ｽ蜉�

• 蜴溷ｭ舌?繧ｰ繝ｫ繝ｼ繝励?蜷咲ｧｰ繧偵?∵眠縺励￥霑ｽ蜉�縺輔ｌ縺滄�伜沺驕ｸ謚樊ｩ溯?繧貞茜逕ｨ縺励※險ｭ螳壼庄閭ｽ
• 繧ｰ繝ｫ繝ｼ繝励ｒ縲∬｡ｨ遉ｺ縺翫ｈ縺ｳGaussian縺ｮ蜈･蜉帙ヵ繧｡繧､繝ｫ縺ｫ蛻ｩ逕ｨ

• 髱樊ｨ呎ｺ悶?蜷御ｽ堺ｽ薙?謖?ｮ?

繧ｸ繝ｧ繝悶?險ｭ螳壽ｩ溯?

• ONIOM縺ｮ繝ｬ繧､繝､繝ｼ繧単DB繝輔ぃ繧､繝ｫ縺ｮ?呈ｬ｡讒矩?�縺ｧ謖?ｮ壼庄閭ｽ
• 隍?尅縺ｪ驕ｸ謚槫渕貅悶ｒ逕ｨ縺?※ONIOM縺ｮ繝ｬ繧､繝､繝ｼ繧呈欠螳壼庄閭ｽ
• 繝輔Λ繧ｰ繝｡繝ｳ繝医?Guess??uess=Fragment?峨ｄcounterpoise險育ｮ礼畑縺ｮ繝輔Λ繧ｰ繝｡繝ｳ繝医?險ｭ螳?
• 繝輔Λ繧ｰ繝｡繝ｳ繝亥腰菴阪〒縲?崕闕ｷ縺ｨ繧ｹ繝斐Φ螟夐�榊ｺｦ縺梧欠螳壼庄閭ｽ

• 蛻?ｭ舌?險倩ｿｰ縺ｫPDB繝??繧ｿ繧貞性繧√ｋ縺薙→縺悟庄閭ｽ
• 謖ｯ蜍戊ｨ育ｮ励?縺溘ａ縺ｫ蝓ｺ貅匁険蜍輔Δ繝ｼ繝峨ｒ驕ｸ謚槫庄閭ｽ
• NMR縺ｮ繧ｹ繝斐Φ繝ｼ繧ｹ繝斐Φ繧ｫ繝??繝ｪ繝ｳ繧ｰ縺ｮ蜴溷ｭ舌?謖?ｮ?

險育ｮ励?螳溯｡?

• 繝槭Ν繝，PU縺ｨ繧ｯ繝ｩ繧ｹ繧ｿ繝ｼ?上ロ繝?ヨ繝ｯ繝ｼ繧ｯ縺ｮ荳ｦ蛻励ず繝ｧ繝悶?險ｭ螳?
• 繝輔Λ繧ｰ繝｡繝ｳ繝亥腰菴阪〒髮ｻ闕ｷ縺ｨ繧ｹ繝斐Φ螟夐�榊ｺｦ縺瑚ｨｭ螳壹＆繧後※縺?ｋFragment guess縺ｨcounterpoise縺ｮ蜈･蜉帙ｒ閾ｪ蜍慕噪縺ｫ險ｭ螳?

險育ｮ礼ｵ先棡縺ｮ陦ｨ遉ｺ

• 謖ｯ蜍戊｡ｨ遉ｺ縺輔○繧九Δ繝ｼ繝峨?髮?粋繧帝∈謚槫庄閭ｽ
• 險育ｮ励＆繧後◆蝓ｺ貅匁険蜍輔Δ繝ｼ繝峨ｒcheckpoint繝輔ぃ繧､繝ｫ縺ｫ菫晏ｭ伜庄閭ｽ
• 謖ｯ蜍戊ｧ｣譫舌≠繧九＞縺ｯ蝓ｺ貅匁険蜍戊ｧ｣譫舌?陦ｨ遉ｺ縺ｧ縲∽ｻ｣繧上ｊ縺ｮ蜷御ｽ堺ｽ薙ｒ險ｭ螳?

• 繧｢繝九Γ繝ｼ繧ｷ繝ｧ繝ｳ縺ｮ騾??逕?
• 繧｢繝九Γ繝ｼ繧ｷ繝ｧ繝ｳ繧樽NG繝輔か繝ｼ繝槭ャ繝医〒菫晏ｭ伜庄閭ｽ